1-(2,3-difluoro-6-nitroanilino)cyclopentane-1-carboxylic acid

C12H12F2N2O4 — CID 62533137

IUPAC1-(2,3-difluoro-6-nitroanilino)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Nc2c([N+](=O)[O-])ccc(F)c2F)CCCC1
InChIInChI=1S/C12H12F2N2O4/c13-7-3-4-8(16(19)20)10(9(7)14)15-12(11(17)18)5-1-2-6-12/h3-4,15H,1-2,5-6H2,(H,17,18)
InChIKeyKSPJWZPRWBPEFI-UHFFFAOYSA-N
MW286.23 g/mol
LogP2.68
Rot. Bonds4

About 1-(2,3-difluoro-6-nitroanilino)cyclopentane-1-carboxylic acid

1-(2,3-difluoro-6-nitroanilino)cyclopentane-1-carboxylic acid (PubChem CID 62533137) has the molecular formula C12H12F2N2O4 and a molecular weight of 286.23 g/mol. Its IUPAC name is 1-(2,3-difluoro-6-nitroanilino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-difluoro-6-nitroanilino)cyclopentane-1-carboxylic acid
PubChem CID62533137
Molecular FormulaC12H12F2N2O4
Molecular Weight286.23 g/mol
Exact Mass286.08
IUPAC Name1-(2,3-difluoro-6-nitroanilino)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Nc2c([N+](=O)[O-])ccc(F)c2F)CCCC1
InChIInChI=1S/C12H12F2N2O4/c13-7-3-4-8(16(19)20)10(9(7)14)15-12(11(17)18)5-1-2-6-12/h3-4,15H,1-2,5-6H2,(H,17,18)
InChIKeyKSPJWZPRWBPEFI-UHFFFAOYSA-N
XLogP2.68
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 52.68
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

1-(5-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 115469344
1-(4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 61291030
2-(2,3-difluoro-6-nitroanilino)-1-methylcyclopentane-1-carboxylic acid
CID 82763682
[1-(2,3-difluoro-6-nitroanilino)-3-methylcyclohexyl]methanol
CID 62531973
1-(2,6-difluoro-4-nitroanilino)cyclopropane-1-carboxylic acid
CID 114048043
1-[(2,6-difluoro-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid
CID 79773753
1-(5-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 65341991
1-(5-bromo-4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 116736603
1-[(6-amino-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 79827812
3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427624
1-[2-(difluoromethyl)-4-nitroanilino]cyclopentane-1-carboxylic acid
CID 63749161
1-[(6-cyano-5-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 103469905

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-6-nitroanilino)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(2,3-difluoro-6-nitroanilino)cyclopentane-1-carboxylic acid (CID 62533137) is 1-(2,3-difluoro-6-nitroanilino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(2,3-difluoro-6-nitroanilino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(2,3-difluoro-6-nitroanilino)cyclopentane-1-carboxylic acid is O=C(O)C1(Nc2c([N+](=O)[O-])ccc(F)c2F)CCCC1.
What is the InChIKey of 1-(2,3-difluoro-6-nitroanilino)cyclopentane-1-carboxylic acid?
The InChIKey is KSPJWZPRWBPEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O4/c13-7-3-4-8(16(19)20)10(9(7)14)15-12(11(17)18)5-1-2-6-12/h3-4,15H,1-2,5-6H2,(H,17,18).
What are the key properties of 1-(2,3-difluoro-6-nitroanilino)cyclopentane-1-carboxylic acid?
1-(2,3-difluoro-6-nitroanilino)cyclopentane-1-carboxylic acid has a molecular weight of 286.23 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoro-6-nitroanilino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 62533137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).