4-imino-2,3-dimethylcyclohexa-2,5-dien-1-one

C8H9NO — CID 20516822

IUPAC4-imino-2,3-dimethylcyclohexa-2,5-dien-1-one
SMILES[H]/N=C1\C=CC(=O)C(C)=C1C
InChIInChI=1S/C8H9NO/c1-5-6(2)8(10)4-3-7(5)9/h3-4,9H,1-2H3/b9-7+
InChIKeyGWIUBTFOCNRVIS-VQHVLOKHSA-N
MW135.17 g/mol
LogP1.48
Rot. Bonds

About 4-imino-2,3-dimethylcyclohexa-2,5-dien-1-one

4-imino-2,3-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 20516822) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 4-imino-2,3-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-imino-2,3-dimethylcyclohexa-2,5-dien-1-one
PubChem CID20516822
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name4-imino-2,3-dimethylcyclohexa-2,5-dien-1-one
SMILES[H]/N=C1\C=CC(=O)C(C)=C1C
InChIInChI=1S/C8H9NO/c1-5-6(2)8(10)4-3-7(5)9/h3-4,9H,1-2H3/b9-7+
InChIKeyGWIUBTFOCNRVIS-VQHVLOKHSA-N
XLogP1.48
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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-imino-2,3-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-imino-2,3-dimethylcyclohexa-2,5-dien-1-one (CID 20516822) is 4-imino-2,3-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-imino-2,3-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-imino-2,3-dimethylcyclohexa-2,5-dien-1-one is [H]/N=C1\C=CC(=O)C(C)=C1C.
What is the InChIKey of 4-imino-2,3-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is GWIUBTFOCNRVIS-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H9NO/c1-5-6(2)8(10)4-3-7(5)9/h3-4,9H,1-2H3/b9-7+.
What are the key properties of 4-imino-2,3-dimethylcyclohexa-2,5-dien-1-one?
4-imino-2,3-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 135.17 g/mol, XLogP of 1.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-2,3-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20516822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).