2-(4-iminocyclohexa-2,5-dien-1-ylidene)-N-methylacetamide

C9H10N2O — CID 134963485

IUPAC2-(4-iminocyclohexa-2,5-dien-1-ylidene)-N-methylacetamide
SMILES[H]N=C1C=CC(=CC(=O)NC)C=C1
InChIInChI=1S/C9H10N2O/c1-11-9(12)6-7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)/b7-6-,10-8+
InChIKeyLCCKLDSTXISKBH-VAAURPRASA-N
MW162.19 g/mol
LogP0.80
Rot. Bonds1

About 2-(4-iminocyclohexa-2,5-dien-1-ylidene)-N-methylacetamide

2-(4-iminocyclohexa-2,5-dien-1-ylidene)-N-methylacetamide (PubChem CID 134963485) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 2-(4-iminocyclohexa-2,5-dien-1-ylidene)-N-methylacetamide.

Molecular Properties

Compound Name2-(4-iminocyclohexa-2,5-dien-1-ylidene)-N-methylacetamide
PubChem CID134963485
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name2-(4-iminocyclohexa-2,5-dien-1-ylidene)-N-methylacetamide
SMILES[H]N=C1C=CC(=CC(=O)NC)C=C1
InChIInChI=1S/C9H10N2O/c1-11-9(12)6-7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)/b7-6-,10-8+
InChIKeyLCCKLDSTXISKBH-VAAURPRASA-N
XLogP0.80
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-iminocyclohexa-2,5-dien-1-ylidene)-N-methylacetamide?
The IUPAC name of 2-(4-iminocyclohexa-2,5-dien-1-ylidene)-N-methylacetamide (CID 134963485) is 2-(4-iminocyclohexa-2,5-dien-1-ylidene)-N-methylacetamide.
What is the SMILES notation for 2-(4-iminocyclohexa-2,5-dien-1-ylidene)-N-methylacetamide?
The canonical SMILES for 2-(4-iminocyclohexa-2,5-dien-1-ylidene)-N-methylacetamide is [H]N=C1C=CC(=CC(=O)NC)C=C1.
What is the InChIKey of 2-(4-iminocyclohexa-2,5-dien-1-ylidene)-N-methylacetamide?
The InChIKey is LCCKLDSTXISKBH-VAAURPRASA-N. The full InChI is InChI=1S/C9H10N2O/c1-11-9(12)6-7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)/b7-6-,10-8+.
What are the key properties of 2-(4-iminocyclohexa-2,5-dien-1-ylidene)-N-methylacetamide?
2-(4-iminocyclohexa-2,5-dien-1-ylidene)-N-methylacetamide has a molecular weight of 162.19 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iminocyclohexa-2,5-dien-1-ylidene)-N-methylacetamide is sourced from PubChem (CID 134963485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).