1-(5-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid

C13H15ClN2O4 — CID 115469344

IUPAC1-(5-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Nc2cc(Cl)ccc2[N+](=O)[O-])CCCCC1
InChIInChI=1S/C13H15ClN2O4/c14-9-4-5-11(16(19)20)10(8-9)15-13(12(17)18)6-2-1-3-7-13/h4-5,8,15H,1-3,6-7H2,(H,17,18)
InChIKeyZYIZROVAJBDTFO-UHFFFAOYSA-N
MW298.73 g/mol
LogP3.45
Rot. Bonds4

About 1-(5-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid

1-(5-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid (PubChem CID 115469344) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 1-(5-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid
PubChem CID115469344
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name1-(5-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Nc2cc(Cl)ccc2[N+](=O)[O-])CCCCC1
InChIInChI=1S/C13H15ClN2O4/c14-9-4-5-11(16(19)20)10(8-9)15-13(12(17)18)6-2-1-3-7-13/h4-5,8,15H,1-3,6-7H2,(H,17,18)
InChIKeyZYIZROVAJBDTFO-UHFFFAOYSA-N
XLogP3.45
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 53.45
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-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 65341991
1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid
CID 63082412
1-(5-bromo-4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 116736603
1-(4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 61291030
1-(2-carbamoyl-5-chloroanilino)cycloheptane-1-carboxylic acid
CID 63082238
1-(2,3-difluoro-6-nitroanilino)cyclopentane-1-carboxylic acid
CID 62533137
3-(4-chloro-2-nitroanilino)oxolane-3-carboxylic acid
CID 64887931
1-(3-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 104835137
5-chloro-N-(1-ethylcyclobutyl)-2-nitroaniline
CID 113488868
1-(4-methyl-3-nitroanilino)cyclohexane-1-carboxylic acid
CID 62911078
1-[(3-chloro-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 114046425
1-[(5-chloro-2-nitrophenyl)methyl]cycloheptane-1-carboxylic acid
CID 79555522

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid (CID 115469344) is 1-(5-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid is O=C(O)C1(Nc2cc(Cl)ccc2[N+](=O)[O-])CCCCC1.
What is the InChIKey of 1-(5-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid?
The InChIKey is ZYIZROVAJBDTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c14-9-4-5-11(16(19)20)10(8-9)15-13(12(17)18)6-2-1-3-7-13/h4-5,8,15H,1-3,6-7H2,(H,17,18).
What are the key properties of 1-(5-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid?
1-(5-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid has a molecular weight of 298.73 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115469344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).