4-fluoro-5-[(2-methoxycyclopentyl)amino]-2-nitrobenzoic acid

C13H15FN2O5 — CID 62087189

IUPAC4-fluoro-5-[(2-methoxycyclopentyl)amino]-2-nitrobenzoic acid
SMILESCOC1CCCC1Nc1cc(C(=O)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H15FN2O5/c1-21-12-4-2-3-9(12)15-10-5-7(13(17)18)11(16(19)20)6-8(10)14/h5-6,9,12,15H,2-4H2,1H3,(H,17,18)
InChIKeyOEAKBFPYQZRJOC-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.41
Rot. Bonds5

About 4-fluoro-5-[(2-methoxycyclopentyl)amino]-2-nitrobenzoic acid

4-fluoro-5-[(2-methoxycyclopentyl)amino]-2-nitrobenzoic acid (PubChem CID 62087189) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is 4-fluoro-5-[(2-methoxycyclopentyl)amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-fluoro-5-[(2-methoxycyclopentyl)amino]-2-nitrobenzoic acid
PubChem CID62087189
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name4-fluoro-5-[(2-methoxycyclopentyl)amino]-2-nitrobenzoic acid
SMILESCOC1CCCC1Nc1cc(C(=O)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H15FN2O5/c1-21-12-4-2-3-9(12)15-10-5-7(13(17)18)11(16(19)20)6-8(10)14/h5-6,9,12,15H,2-4H2,1H3,(H,17,18)
InChIKeyOEAKBFPYQZRJOC-UHFFFAOYSA-N
XLogP2.41
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-fluoro-5-[(2-methoxycyclopentyl)amino]-2-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-fluoro-5-[(2-methoxycyclopentyl)amino]benzoic acid
CID 62089002
4-fluoro-N-(2-methoxycyclopentyl)-5-methyl-2-nitroaniline
CID 103591652
2,5-difluoro-N-(2-methoxycyclopentyl)-4-nitrobenzamide
CID 104699356
methyl 2-amino-4-fluoro-5-[(2-methoxycyclopentyl)amino]benzoate
CID 62087029
4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzoic acid
CID 106257167
4-chloro-2-[(2-methoxycyclopentyl)amino]benzoic acid
CID 63081988
4-fluoro-2-nitro-5-(oxolan-3-ylamino)benzoic acid
CID 80713505
4-fluoro-N-(2-methoxycyclohexyl)-3-nitroaniline
CID 43785721
5-cyclobutyloxy-4-fluoro-2-nitrobenzoic acid
CID 62116825
2,4,5-trifluoro-N-(2-methoxycyclohexyl)aniline
CID 62815537
2-amino-5-fluoro-N-(2-methoxycyclopentyl)-3-nitrobenzamide
CID 107123005
methyl 2,3-difluoro-4-[(2-methoxycyclopentyl)amino]benzoate
CID 79837709

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[(2-methoxycyclopentyl)amino]-2-nitrobenzoic acid?
The IUPAC name of 4-fluoro-5-[(2-methoxycyclopentyl)amino]-2-nitrobenzoic acid (CID 62087189) is 4-fluoro-5-[(2-methoxycyclopentyl)amino]-2-nitrobenzoic acid.
What is the SMILES notation for 4-fluoro-5-[(2-methoxycyclopentyl)amino]-2-nitrobenzoic acid?
The canonical SMILES for 4-fluoro-5-[(2-methoxycyclopentyl)amino]-2-nitrobenzoic acid is COC1CCCC1Nc1cc(C(=O)O)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-5-[(2-methoxycyclopentyl)amino]-2-nitrobenzoic acid?
The InChIKey is OEAKBFPYQZRJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-21-12-4-2-3-9(12)15-10-5-7(13(17)18)11(16(19)20)6-8(10)14/h5-6,9,12,15H,2-4H2,1H3,(H,17,18).
What are the key properties of 4-fluoro-5-[(2-methoxycyclopentyl)amino]-2-nitrobenzoic acid?
4-fluoro-5-[(2-methoxycyclopentyl)amino]-2-nitrobenzoic acid has a molecular weight of 298.27 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[(2-methoxycyclopentyl)amino]-2-nitrobenzoic acid is sourced from PubChem (CID 62087189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).