3-(1-nitrocyclohexyl)propanoic acid

C9H15NO4 — CID 796598

IUPAC3-(1-nitrocyclohexyl)propanoic acid
SMILESO=C(O)CCC1([N+](=O)[O-])CCCCC1
InChIInChI=1S/C9H15NO4/c11-8(12)4-7-9(10(13)14)5-2-1-3-6-9/h1-7H2,(H,11,12)
InChIKeyXXXQETGJIDWHGR-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.83
Rot. Bonds4

About 3-(1-nitrocyclohexyl)propanoic acid

3-(1-nitrocyclohexyl)propanoic acid (PubChem CID 796598) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-(1-nitrocyclohexyl)propanoic acid.

Molecular Properties

Compound Name3-(1-nitrocyclohexyl)propanoic acid
PubChem CID796598
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name3-(1-nitrocyclohexyl)propanoic acid
SMILESO=C(O)CCC1([N+](=O)[O-])CCCCC1
InChIInChI=1S/C9H15NO4/c11-8(12)4-7-9(10(13)14)5-2-1-3-6-9/h1-7H2,(H,11,12)
InChIKeyXXXQETGJIDWHGR-UHFFFAOYSA-N
XLogP1.83
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.83
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 3-(1-nitrocyclohexyl)propanoic acid?
The IUPAC name of 3-(1-nitrocyclohexyl)propanoic acid (CID 796598) is 3-(1-nitrocyclohexyl)propanoic acid.
What is the SMILES notation for 3-(1-nitrocyclohexyl)propanoic acid?
The canonical SMILES for 3-(1-nitrocyclohexyl)propanoic acid is O=C(O)CCC1([N+](=O)[O-])CCCCC1.
What is the InChIKey of 3-(1-nitrocyclohexyl)propanoic acid?
The InChIKey is XXXQETGJIDWHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c11-8(12)4-7-9(10(13)14)5-2-1-3-6-9/h1-7H2,(H,11,12).
What are the key properties of 3-(1-nitrocyclohexyl)propanoic acid?
3-(1-nitrocyclohexyl)propanoic acid has a molecular weight of 201.22 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-nitrocyclohexyl)propanoic acid is sourced from PubChem (CID 796598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).