5-nitro-2-(pyrrolidin-1-yl)benzoic acid

5-nitro-2-(pyrrolidin-1-yl)benzoic acid

CAS: 19555-48-7

Formula: C11H12N2O4

SMILES: OC(=O)C1=C(C=CC(=C1)[N+]([O-])=O)N1CCCC1

IUPAC: 5-nitro-2-(pyrrolidin-1-yl)benzoic acid

InChI: InChI=1S/C11H12N2O4/c14-11(15)9-7-8(13(16)17)3-4-10(9)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,14,15)

Composition: C (55.93%), H (5.12%), N (11.86%), O (27.09%)

Molar Mass: 236.227

Atom Count: 29

Heavy Atom Count: 17

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	236.079706874
Formal Charge	0
FSP3	0.36
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
InChIKey	RQSZZLSHECUEDX-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	61.6
Topological Polar Surface Area	83.68
Polarizability	22.39
Ring Count	2
Rotatable Bond Count	3

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