1-(3-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid

C13H15ClN2O4 — CID 104835137

IUPAC1-(3-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Nc2cccc(Cl)c2[N+](=O)[O-])CCCCC1
InChIInChI=1S/C13H15ClN2O4/c14-9-5-4-6-10(11(9)16(19)20)15-13(12(17)18)7-2-1-3-8-13/h4-6,15H,1-3,7-8H2,(H,17,18)
InChIKeyZOWUUFWHTOUTHK-UHFFFAOYSA-N
MW298.73 g/mol
LogP3.45
Rot. Bonds4

About 1-(3-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid

1-(3-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid (PubChem CID 104835137) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 1-(3-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid
PubChem CID104835137
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name1-(3-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Nc2cccc(Cl)c2[N+](=O)[O-])CCCCC1
InChIInChI=1S/C13H15ClN2O4/c14-9-5-4-6-10(11(9)16(19)20)15-13(12(17)18)7-2-1-3-8-13/h4-6,15H,1-3,7-8H2,(H,17,18)
InChIKeyZOWUUFWHTOUTHK-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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid (CID 104835137) is 1-(3-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid is O=C(O)C1(Nc2cccc(Cl)c2[N+](=O)[O-])CCCCC1.
What is the InChIKey of 1-(3-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid?
The InChIKey is ZOWUUFWHTOUTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c14-9-5-4-6-10(11(9)16(19)20)15-13(12(17)18)7-2-1-3-8-13/h4-6,15H,1-3,7-8H2,(H,17,18).
What are the key properties of 1-(3-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid?
1-(3-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-(3-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 104835137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).