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

C13H15FN2O4 — CID 64815498

IUPAC2-(3-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1Nc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C13H15FN2O4/c14-9-5-3-7-11(12(9)16(19)20)15-10-6-2-1-4-8(10)13(17)18/h3,5,7-8,10,15H,1-2,4,6H2,(H,17,18)
InChIKeyNXOHXSUNWRAZLV-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.79
Rot. Bonds4

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

2-(3-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid (PubChem CID 64815498) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 2-(3-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
PubChem CID64815498
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name2-(3-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1Nc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C13H15FN2O4/c14-9-5-3-7-11(12(9)16(19)20)15-10-6-2-1-4-8(10)13(17)18/h3,5,7-8,10,15H,1-2,4,6H2,(H,17,18)
InChIKeyNXOHXSUNWRAZLV-UHFFFAOYSA-N
XLogP2.79
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.79
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 2-(3-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(3-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid (CID 64815498) is 2-(3-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(3-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(3-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1Nc1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid?
The InChIKey is NXOHXSUNWRAZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c14-9-5-3-7-11(12(9)16(19)20)15-10-6-2-1-4-8(10)13(17)18/h3,5,7-8,10,15H,1-2,4,6H2,(H,17,18).
What are the key properties of 2-(3-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid?
2-(3-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid has a molecular weight of 282.27 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64815498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).