4-hexyliminocyclohexa-2,5-dien-1-one

C12H17NO — CID 91710917

IUPAC4-hexyliminocyclohexa-2,5-dien-1-one
SMILESCCCCCCN=C1C=CC(=O)C=C1
InChIInChI=1S/C12H17NO/c1-2-3-4-5-10-13-11-6-8-12(14)9-7-11/h6-9H,2-5,10H2,1H3
InChIKeyQSAVGJBBUGPFGR-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.70
Rot. Bonds5

About 4-hexyliminocyclohexa-2,5-dien-1-one

4-hexyliminocyclohexa-2,5-dien-1-one (PubChem CID 91710917) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 4-hexyliminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hexyliminocyclohexa-2,5-dien-1-one
PubChem CID91710917
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name4-hexyliminocyclohexa-2,5-dien-1-one
SMILESCCCCCCN=C1C=CC(=O)C=C1
InChIInChI=1S/C12H17NO/c1-2-3-4-5-10-13-11-6-8-12(14)9-7-11/h6-9H,2-5,10H2,1H3
InChIKeyQSAVGJBBUGPFGR-UHFFFAOYSA-N
XLogP2.70
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hexyliminocyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hexyliminocyclohexa-2,5-dien-1-one (CID 91710917) is 4-hexyliminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hexyliminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hexyliminocyclohexa-2,5-dien-1-one is CCCCCCN=C1C=CC(=O)C=C1.
What is the InChIKey of 4-hexyliminocyclohexa-2,5-dien-1-one?
The InChIKey is QSAVGJBBUGPFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-2-3-4-5-10-13-11-6-8-12(14)9-7-11/h6-9H,2-5,10H2,1H3.
What are the key properties of 4-hexyliminocyclohexa-2,5-dien-1-one?
4-hexyliminocyclohexa-2,5-dien-1-one has a molecular weight of 191.27 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyliminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 91710917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).