4-iminocycloocta-1,7-diene-1-carboxylic acid

C9H11NO2 — CID 123628181

IUPAC4-iminocycloocta-1,7-diene-1-carboxylic acid
SMILES[H]/N=C1/CC=C(C(=O)O)C=CCC1
InChIInChI=1S/C9H11NO2/c10-8-4-2-1-3-7(5-6-8)9(11)12/h1,3,5,10H,2,4,6H2,(H,11,12)/b3-1?,7-5?,10-8+
InChIKeyRHCAVBVAWVCTGZ-DOEVQPCTSA-N
MW165.19 g/mol
LogP1.76
Rot. Bonds1

About 4-iminocycloocta-1,7-diene-1-carboxylic acid

4-iminocycloocta-1,7-diene-1-carboxylic acid (PubChem CID 123628181) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 4-iminocycloocta-1,7-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-iminocycloocta-1,7-diene-1-carboxylic acid
PubChem CID123628181
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name4-iminocycloocta-1,7-diene-1-carboxylic acid
SMILES[H]/N=C1/CC=C(C(=O)O)C=CCC1
InChIInChI=1S/C9H11NO2/c10-8-4-2-1-3-7(5-6-8)9(11)12/h1,3,5,10H,2,4,6H2,(H,11,12)/b3-1?,7-5?,10-8+
InChIKeyRHCAVBVAWVCTGZ-DOEVQPCTSA-N
XLogP1.76
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.76
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 4-iminocycloocta-1,7-diene-1-carboxylic acid?
The IUPAC name of 4-iminocycloocta-1,7-diene-1-carboxylic acid (CID 123628181) is 4-iminocycloocta-1,7-diene-1-carboxylic acid.
What is the SMILES notation for 4-iminocycloocta-1,7-diene-1-carboxylic acid?
The canonical SMILES for 4-iminocycloocta-1,7-diene-1-carboxylic acid is [H]/N=C1/CC=C(C(=O)O)C=CCC1.
What is the InChIKey of 4-iminocycloocta-1,7-diene-1-carboxylic acid?
The InChIKey is RHCAVBVAWVCTGZ-DOEVQPCTSA-N. The full InChI is InChI=1S/C9H11NO2/c10-8-4-2-1-3-7(5-6-8)9(11)12/h1,3,5,10H,2,4,6H2,(H,11,12)/b3-1?,7-5?,10-8+.
What are the key properties of 4-iminocycloocta-1,7-diene-1-carboxylic acid?
4-iminocycloocta-1,7-diene-1-carboxylic acid has a molecular weight of 165.19 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iminocycloocta-1,7-diene-1-carboxylic acid is sourced from PubChem (CID 123628181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).