1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid

C13H15ClN2O4 — CID 115433293

IUPAC1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(CNc2ccc([N+](=O)[O-])cc2Cl)CCCC1
InChIInChI=1S/C13H15ClN2O4/c14-10-7-9(16(19)20)3-4-11(10)15-8-13(12(17)18)5-1-2-6-13/h3-4,7,15H,1-2,5-6,8H2,(H,17,18)
InChIKeyFFQPQXLVLKVPIK-UHFFFAOYSA-N
MW298.73 g/mol
LogP3.31
Rot. Bonds5

About 1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid

1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid (PubChem CID 115433293) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
PubChem CID115433293
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(CNc2ccc([N+](=O)[O-])cc2Cl)CCCC1
InChIInChI=1S/C13H15ClN2O4/c14-10-7-9(16(19)20)3-4-11(10)15-8-13(12(17)18)5-1-2-6-13/h3-4,7,15H,1-2,5-6,8H2,(H,17,18)
InChIKeyFFQPQXLVLKVPIK-UHFFFAOYSA-N
XLogP3.31
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 53.31
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-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433256
1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol
CID 61223689
1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433296
3-[(2-chloro-4-nitroanilino)methyl]azetidin-3-ol
CID 114189716
2-chloro-4-nitro-N-[(1-propylcyclopropyl)methyl]aniline
CID 114100888
1-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436134
1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436204
1-[(5-methyl-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433281
1-[(4-chloro-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436174
1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 114089190
1-[(4-iodo-2-nitroanilino)methyl]cyclobutane-1-carboxylic acid
CID 113311123
1-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115433261

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid (CID 115433293) is 1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid is O=C(O)C1(CNc2ccc([N+](=O)[O-])cc2Cl)CCCC1.
What is the InChIKey of 1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is FFQPQXLVLKVPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c14-10-7-9(16(19)20)3-4-11(10)15-8-13(12(17)18)5-1-2-6-13/h3-4,7,15H,1-2,5-6,8H2,(H,17,18).
What are the key properties of 1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid?
1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 298.73 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 115433293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).