3-nitro-4-pyrrolidin-1-ylbenzoic acid

C11H12N2O4 — CID 3671930

IUPAC3-nitro-4-pyrrolidin-1-ylbenzoic acid
SMILESO=C(O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O4/c14-11(15)8-3-4-9(10(7-8)13(16)17)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKeyMKTQASLRSMDHRE-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.89
Rot. Bonds3

About 3-nitro-4-pyrrolidin-1-ylbenzoic acid

3-nitro-4-pyrrolidin-1-ylbenzoic acid (PubChem CID 3671930) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 3-nitro-4-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name3-nitro-4-pyrrolidin-1-ylbenzoic acid
PubChem CID3671930
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name3-nitro-4-pyrrolidin-1-ylbenzoic acid
SMILESO=C(O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O4/c14-11(15)8-3-4-9(10(7-8)13(16)17)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKeyMKTQASLRSMDHRE-UHFFFAOYSA-N
XLogP1.89
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-Dinitrobenzoic acid
CID 10709
N-Ethyl-3-nitro PABA
CID 3729086
2-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid
CID 3080365
Benzoic acid, 4-amino-3-nitro-
CID 74115
4-Acetamido-3-nitrobenzoic acid
CID 73758
3-Amino-4-(piperidin-1-yl)benzoic acid
CID 808767
4-(Dimethylamino)-3-nitrobenzoic acid
CID 3684804
3-Nitro-4-(propylamino)benzoic acid
CID 11715556
3-Nitro-4-(4-toluidino)benzoic acid
CID 2850604
4-(Methylamino)-3-nitrobenzoic acid
CID 283475
4-Anilino-3-nitrobenzoic acid
CID 3824366
4-Dimethylamino-3,5-dinitrobenzoic acid
CID 521460

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 3-nitro-4-pyrrolidin-1-ylbenzoic acid (CID 3671930) is 3-nitro-4-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 3-nitro-4-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 3-nitro-4-pyrrolidin-1-ylbenzoic acid is O=C(O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-pyrrolidin-1-ylbenzoic acid?
The InChIKey is MKTQASLRSMDHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c14-11(15)8-3-4-9(10(7-8)13(16)17)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,14,15).
What are the key properties of 3-nitro-4-pyrrolidin-1-ylbenzoic acid?
3-nitro-4-pyrrolidin-1-ylbenzoic acid has a molecular weight of 236.23 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 3671930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).