3-ethyl-4-imino-5-methylcyclohexa-2,5-dien-1-one

C9H11NO — CID 3075771

IUPAC3-ethyl-4-imino-5-methylcyclohexa-2,5-dien-1-one
SMILES[H]/N=C1\C(C)=CC(=O)C=C1CC
InChIInChI=1S/C9H11NO/c1-3-7-5-8(11)4-6(2)9(7)10/h4-5,10H,3H2,1-2H3/b10-9+
InChIKeySZODJRRNURLJNT-MDZDMXLPSA-N
MW149.19 g/mol
LogP1.87
Rot. Bonds1

About 3-ethyl-4-imino-5-methylcyclohexa-2,5-dien-1-one

3-ethyl-4-imino-5-methylcyclohexa-2,5-dien-1-one (PubChem CID 3075771) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 3-ethyl-4-imino-5-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3-ethyl-4-imino-5-methylcyclohexa-2,5-dien-1-one
PubChem CID3075771
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name3-ethyl-4-imino-5-methylcyclohexa-2,5-dien-1-one
SMILES[H]/N=C1\C(C)=CC(=O)C=C1CC
InChIInChI=1S/C9H11NO/c1-3-7-5-8(11)4-6(2)9(7)10/h4-5,10H,3H2,1-2H3/b10-9+
InChIKeySZODJRRNURLJNT-MDZDMXLPSA-N
XLogP1.87
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.87
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 3-ethyl-4-imino-5-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 3-ethyl-4-imino-5-methylcyclohexa-2,5-dien-1-one (CID 3075771) is 3-ethyl-4-imino-5-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3-ethyl-4-imino-5-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 3-ethyl-4-imino-5-methylcyclohexa-2,5-dien-1-one is [H]/N=C1\C(C)=CC(=O)C=C1CC.
What is the InChIKey of 3-ethyl-4-imino-5-methylcyclohexa-2,5-dien-1-one?
The InChIKey is SZODJRRNURLJNT-MDZDMXLPSA-N. The full InChI is InChI=1S/C9H11NO/c1-3-7-5-8(11)4-6(2)9(7)10/h4-5,10H,3H2,1-2H3/b10-9+.
What are the key properties of 3-ethyl-4-imino-5-methylcyclohexa-2,5-dien-1-one?
3-ethyl-4-imino-5-methylcyclohexa-2,5-dien-1-one has a molecular weight of 149.19 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-imino-5-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 3075771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).