2-fluoro-4-[(2-methylcyclopentyl)methylamino]-5-nitrobenzoic acid

C14H17FN2O4 — CID 107419006

IUPAC2-fluoro-4-[(2-methylcyclopentyl)methylamino]-5-nitrobenzoic acid
SMILESCC1CCCC1CNc1cc(F)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17FN2O4/c1-8-3-2-4-9(8)7-16-12-6-11(15)10(14(18)19)5-13(12)17(20)21/h5-6,8-9,16H,2-4,7H2,1H3,(H,18,19)
InChIKeyQBYZVSCGYHYJGJ-UHFFFAOYSA-N
MW296.30 g/mol
LogP3.28
Rot. Bonds5

About 2-fluoro-4-[(2-methylcyclopentyl)methylamino]-5-nitrobenzoic acid

2-fluoro-4-[(2-methylcyclopentyl)methylamino]-5-nitrobenzoic acid (PubChem CID 107419006) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 2-fluoro-4-[(2-methylcyclopentyl)methylamino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(2-methylcyclopentyl)methylamino]-5-nitrobenzoic acid
PubChem CID107419006
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name2-fluoro-4-[(2-methylcyclopentyl)methylamino]-5-nitrobenzoic acid
SMILESCC1CCCC1CNc1cc(F)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17FN2O4/c1-8-3-2-4-9(8)7-16-12-6-11(15)10(14(18)19)5-13(12)17(20)21/h5-6,8-9,16H,2-4,7H2,1H3,(H,18,19)
InChIKeyQBYZVSCGYHYJGJ-UHFFFAOYSA-N
XLogP3.28
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 53.28
H-Bond Donors ≤ 52
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

4,5-dichloro-N-[(2-methylcyclopentyl)methyl]-2-nitroaniline
CID 107419088
2,3-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid
CID 107419155
2-fluoro-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid
CID 104699844
4-[2-(dimethylamino)ethylamino]-2-fluoro-5-nitrobenzoic acid
CID 113394182
4-[(2-methylcyclopentyl)methylamino]-3-nitrobenzonitrile
CID 107419187
6-[(2-methylcyclopentyl)methylamino]-5-nitro-1,3-dihydroindol-2-one
CID 107419063
4-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-fluoro-5-nitrobenzoic acid
CID 106096925
2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid
CID 102698556
5-chloro-2-methyl-N-[(2-methylcyclopentyl)methyl]-4-nitroaniline
CID 107419302
3,5-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid
CID 107418977
3-fluoro-4-[(2-methylcyclohexyl)methylamino]benzoic acid
CID 63511861
[2-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol
CID 116737220

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(2-methylcyclopentyl)methylamino]-5-nitrobenzoic acid?
The IUPAC name of 2-fluoro-4-[(2-methylcyclopentyl)methylamino]-5-nitrobenzoic acid (CID 107419006) is 2-fluoro-4-[(2-methylcyclopentyl)methylamino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-fluoro-4-[(2-methylcyclopentyl)methylamino]-5-nitrobenzoic acid?
The canonical SMILES for 2-fluoro-4-[(2-methylcyclopentyl)methylamino]-5-nitrobenzoic acid is CC1CCCC1CNc1cc(F)c(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-4-[(2-methylcyclopentyl)methylamino]-5-nitrobenzoic acid?
The InChIKey is QBYZVSCGYHYJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-8-3-2-4-9(8)7-16-12-6-11(15)10(14(18)19)5-13(12)17(20)21/h5-6,8-9,16H,2-4,7H2,1H3,(H,18,19).
What are the key properties of 2-fluoro-4-[(2-methylcyclopentyl)methylamino]-5-nitrobenzoic acid?
2-fluoro-4-[(2-methylcyclopentyl)methylamino]-5-nitrobenzoic acid has a molecular weight of 296.30 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(2-methylcyclopentyl)methylamino]-5-nitrobenzoic acid is sourced from PubChem (CID 107419006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).