6-ethenyliminocyclohexa-2,4-dien-1-one

C8H7NO — CID 102294489

IUPAC6-ethenyliminocyclohexa-2,4-dien-1-one
SMILESC=C/N=C1\C=CC=CC1=O
InChIInChI=1S/C8H7NO/c1-2-9-7-5-3-4-6-8(7)10/h2-6H,1H2/b9-7+
InChIKeyIUXSIABJBCHANS-VQHVLOKHSA-N
MW133.15 g/mol
LogP1.27
Rot. Bonds1

About 6-ethenyliminocyclohexa-2,4-dien-1-one

6-ethenyliminocyclohexa-2,4-dien-1-one (PubChem CID 102294489) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is 6-ethenyliminocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-ethenyliminocyclohexa-2,4-dien-1-one
PubChem CID102294489
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Name6-ethenyliminocyclohexa-2,4-dien-1-one
SMILESC=C/N=C1\C=CC=CC1=O
InChIInChI=1S/C8H7NO/c1-2-9-7-5-3-4-6-8(7)10/h2-6H,1H2/b9-7+
InChIKeyIUXSIABJBCHANS-VQHVLOKHSA-N
XLogP1.27
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethenyliminocyclohexa-2,4-dien-1-one?
The IUPAC name of 6-ethenyliminocyclohexa-2,4-dien-1-one (CID 102294489) is 6-ethenyliminocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-ethenyliminocyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-ethenyliminocyclohexa-2,4-dien-1-one is C=C/N=C1\C=CC=CC1=O.
What is the InChIKey of 6-ethenyliminocyclohexa-2,4-dien-1-one?
The InChIKey is IUXSIABJBCHANS-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H7NO/c1-2-9-7-5-3-4-6-8(7)10/h2-6H,1H2/b9-7+.
What are the key properties of 6-ethenyliminocyclohexa-2,4-dien-1-one?
6-ethenyliminocyclohexa-2,4-dien-1-one has a molecular weight of 133.15 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyliminocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 102294489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).