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4-(2-methylbenzoyl)-1H-pyrrole-2-carboxylic acid

4-(2-methylbenzoyl)-1H-pyrrole-2-carboxylic acid

CAS: 478249-40-0

Formula: C13H11NO3

SMILES: CC1=C(C=CC=C1)C(=O)C1=CNC(=C1)C(O)=O

IUPAC: 4-(2-methylbenzoyl)-1H-pyrrole-2-carboxylic acid

InChI: InChI=1S/C13H11NO3/c1-8-4-2-3-5-10(8)12(15)9-6-11(13(16)17)14-7-9/h2-7,14H,1H3,(H,16,17)

Composition: C (68.11%), H (4.84%), N (6.11%), O (20.94%)

Molar Mass: 229.235

Atom Count: 28

Heavy Atom Count: 17

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 229.073893218
Formal Charge 0
FSP3 0.08
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 2
InChIKey OLUSALZBGKXLEB-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 63.57
Topological Polar Surface Area 70.16
Polarizability 23.79
Ring Count 2
Rotatable Bond Count 3

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Key Organics Ltd
Purity LeadTime CAS PacketSize UnitPrice
90% <2 Days 478249-40-0 $51.35-$524.40$51.35$63.37$86.31$524.40
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