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

C13H14F2N2O4 — CID 82763682

IUPAC2-(2,3-difluoro-6-nitroanilino)-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1Nc1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C13H14F2N2O4/c1-13(12(18)19)6-2-3-9(13)16-11-8(17(20)21)5-4-7(14)10(11)15/h4-5,9,16H,2-3,6H2,1H3,(H,18,19)
InChIKeyZMCXVWJGEVBFTP-UHFFFAOYSA-N
MW300.26 g/mol
LogP2.93
Rot. Bonds4

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

2-(2,3-difluoro-6-nitroanilino)-1-methylcyclopentane-1-carboxylic acid (PubChem CID 82763682) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is 2-(2,3-difluoro-6-nitroanilino)-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-difluoro-6-nitroanilino)-1-methylcyclopentane-1-carboxylic acid
PubChem CID82763682
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name2-(2,3-difluoro-6-nitroanilino)-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1Nc1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C13H14F2N2O4/c1-13(12(18)19)6-2-3-9(13)16-11-8(17(20)21)5-4-7(14)10(11)15/h4-5,9,16H,2-3,6H2,1H3,(H,18,19)
InChIKeyZMCXVWJGEVBFTP-UHFFFAOYSA-N
XLogP2.93
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 52.93
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

2-[(6-amino-5-nitro-2-pyridinyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82763286
1-(2,3-difluoro-6-nitroanilino)cyclopentane-1-carboxylic acid
CID 62533137
1-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 82763428
[1-(2,3-difluoro-6-nitroanilino)-3-methylcyclohexyl]methanol
CID 62531973
N-(2,2-dimethylcyclopentyl)-2,6-difluoro-3-nitrobenzamide
CID 107122177
1-methyl-2-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 83214225
2-amino-N-(3-fluoro-4-nitrophenyl)-1-methylcyclopentane-1-carboxamide
CID 82768378
1-methyl-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 82760434
1-methyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid
CID 83214229
3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427624
2-[(2-fluoro-5-methylphenyl)sulfonylamino]-1-methylcyclopentane-1-carboxylic acid
CID 82763507
1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperidine-4-carboxylic acid
CID 63124080

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-6-nitroanilino)-1-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-(2,3-difluoro-6-nitroanilino)-1-methylcyclopentane-1-carboxylic acid (CID 82763682) is 2-(2,3-difluoro-6-nitroanilino)-1-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(2,3-difluoro-6-nitroanilino)-1-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(2,3-difluoro-6-nitroanilino)-1-methylcyclopentane-1-carboxylic acid is CC1(C(=O)O)CCCC1Nc1c([N+](=O)[O-])ccc(F)c1F.
What is the InChIKey of 2-(2,3-difluoro-6-nitroanilino)-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is ZMCXVWJGEVBFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c1-13(12(18)19)6-2-3-9(13)16-11-8(17(20)21)5-4-7(14)10(11)15/h4-5,9,16H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 2-(2,3-difluoro-6-nitroanilino)-1-methylcyclopentane-1-carboxylic acid?
2-(2,3-difluoro-6-nitroanilino)-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 300.26 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoro-6-nitroanilino)-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 82763682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).