3-iminocyclohexene-1-carboxylic acid

C7H9NO2 — CID 57221468

IUPAC3-iminocyclohexene-1-carboxylic acid
SMILES[H]/N=C1/C=C(C(=O)O)CCC1
InChIInChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h4,8H,1-3H2,(H,9,10)/b8-6+
InChIKeyQYQCRKOROWCYTP-SOFGYWHQSA-N
MW139.15 g/mol
LogP1.20
Rot. Bonds1

About 3-iminocyclohexene-1-carboxylic acid

3-iminocyclohexene-1-carboxylic acid (PubChem CID 57221468) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 3-iminocyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name3-iminocyclohexene-1-carboxylic acid
PubChem CID57221468
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name3-iminocyclohexene-1-carboxylic acid
SMILES[H]/N=C1/C=C(C(=O)O)CCC1
InChIInChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h4,8H,1-3H2,(H,9,10)/b8-6+
InChIKeyQYQCRKOROWCYTP-SOFGYWHQSA-N
XLogP1.20
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iminocyclohexene-1-carboxylic acid?
The IUPAC name of 3-iminocyclohexene-1-carboxylic acid (CID 57221468) is 3-iminocyclohexene-1-carboxylic acid.
What is the SMILES notation for 3-iminocyclohexene-1-carboxylic acid?
The canonical SMILES for 3-iminocyclohexene-1-carboxylic acid is [H]/N=C1/C=C(C(=O)O)CCC1.
What is the InChIKey of 3-iminocyclohexene-1-carboxylic acid?
The InChIKey is QYQCRKOROWCYTP-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h4,8H,1-3H2,(H,9,10)/b8-6+.
What are the key properties of 3-iminocyclohexene-1-carboxylic acid?
3-iminocyclohexene-1-carboxylic acid has a molecular weight of 139.15 g/mol, XLogP of 1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iminocyclohexene-1-carboxylic acid is sourced from PubChem (CID 57221468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).