4-nitrocyclohexane-1-carboxylic acid

C7H11NO4 — CID 5232125

IUPAC4-nitrocyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC([N+](=O)[O-])CC1
InChIInChI=1S/C7H11NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h5-6H,1-4H2,(H,9,10)
InChIKeyXCLIYMJZSNSIIF-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.91
Rot. Bonds2

About 4-nitrocyclohexane-1-carboxylic acid

4-nitrocyclohexane-1-carboxylic acid (PubChem CID 5232125) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is 4-nitrocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-nitrocyclohexane-1-carboxylic acid
PubChem CID5232125
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name4-nitrocyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC([N+](=O)[O-])CC1
InChIInChI=1S/C7H11NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h5-6H,1-4H2,(H,9,10)
InChIKeyXCLIYMJZSNSIIF-UHFFFAOYSA-N
XLogP0.91
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-nitrocyclohexane-1-carboxylic acid?
The IUPAC name of 4-nitrocyclohexane-1-carboxylic acid (CID 5232125) is 4-nitrocyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-nitrocyclohexane-1-carboxylic acid?
The canonical SMILES for 4-nitrocyclohexane-1-carboxylic acid is O=C(O)C1CCC([N+](=O)[O-])CC1.
What is the InChIKey of 4-nitrocyclohexane-1-carboxylic acid?
The InChIKey is XCLIYMJZSNSIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h5-6H,1-4H2,(H,9,10).
What are the key properties of 4-nitrocyclohexane-1-carboxylic acid?
4-nitrocyclohexane-1-carboxylic acid has a molecular weight of 173.17 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrocyclohexane-1-carboxylic acid is sourced from PubChem (CID 5232125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).