3-ethyl-6-methyliminocyclohexa-2,4-dien-1-one

C9H11NO — CID 170117139

IUPAC3-ethyl-6-methyliminocyclohexa-2,4-dien-1-one
SMILESCCC1=CC(=O)/C(=N/C)C=C1
InChIInChI=1S/C9H11NO/c1-3-7-4-5-8(10-2)9(11)6-7/h4-6H,3H2,1-2H3/b10-8+
InChIKeyNCXHPNWRVYDHKX-CSKARUKUSA-N
MW149.19 g/mol
LogP1.53
Rot. Bonds1

About 3-ethyl-6-methyliminocyclohexa-2,4-dien-1-one

3-ethyl-6-methyliminocyclohexa-2,4-dien-1-one (PubChem CID 170117139) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 3-ethyl-6-methyliminocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-ethyl-6-methyliminocyclohexa-2,4-dien-1-one
PubChem CID170117139
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name3-ethyl-6-methyliminocyclohexa-2,4-dien-1-one
SMILESCCC1=CC(=O)/C(=N/C)C=C1
InChIInChI=1S/C9H11NO/c1-3-7-4-5-8(10-2)9(11)6-7/h4-6H,3H2,1-2H3/b10-8+
InChIKeyNCXHPNWRVYDHKX-CSKARUKUSA-N
XLogP1.53
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.53
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 3-ethyl-6-methyliminocyclohexa-2,4-dien-1-one?
The IUPAC name of 3-ethyl-6-methyliminocyclohexa-2,4-dien-1-one (CID 170117139) is 3-ethyl-6-methyliminocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-ethyl-6-methyliminocyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-ethyl-6-methyliminocyclohexa-2,4-dien-1-one is CCC1=CC(=O)/C(=N/C)C=C1.
What is the InChIKey of 3-ethyl-6-methyliminocyclohexa-2,4-dien-1-one?
The InChIKey is NCXHPNWRVYDHKX-CSKARUKUSA-N. The full InChI is InChI=1S/C9H11NO/c1-3-7-4-5-8(10-2)9(11)6-7/h4-6H,3H2,1-2H3/b10-8+.
What are the key properties of 3-ethyl-6-methyliminocyclohexa-2,4-dien-1-one?
3-ethyl-6-methyliminocyclohexa-2,4-dien-1-one has a molecular weight of 149.19 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methyliminocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 170117139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).