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3-(3-nitrophenyl)-3-oxopropanenitrile

3-(3-nitrophenyl)-3-oxopropanenitrile

CAS: 21667-64-1

Formula: C9H6N2O3

SMILES: [O-][N+](=O)C1=CC(=CC=C1)C(=O)CC#N

IUPAC: 3-(3-nitrophenyl)-3-oxopropanenitrile

InChI: InChI=1S/C9H6N2O3/c10-5-4-9(12)7-2-1-3-8(6-7)11(13)14/h1-3,6H,4H2

Composition: C (56.85%), H (3.18%), N (14.73%), O (25.24%)

Molar Mass: 190.158

Atom Count: 20

Heavy Atom Count: 14

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 190.037842061
Formal Charge 0
FSP3 0.11
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 0
InChIKey OTZUXMACTFIJAZ-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 48.1
Topological Polar Surface Area 84
Polarizability 17.69
Ring Count 1
Rotatable Bond Count 3

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Purity LeadTime CAS PacketSize UnitPrice
97% <2 Days 21667-64-1 $101.20-$687.70$101.20$112.70$143.75$172.50$687.70
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