3-imino-5-methylcyclohept-4-en-1-one

C8H11NO — CID 123864100

IUPAC3-imino-5-methylcyclohept-4-en-1-one
SMILES[H]/N=C1/C=C(C)CCC(=O)C1
InChIInChI=1S/C8H11NO/c1-6-2-3-8(10)5-7(9)4-6/h4,9H,2-3,5H2,1H3/b9-7-
InChIKeyRAPRRRJSVXGHNA-CLFYSBASSA-N
MW137.18 g/mol
LogP1.71
Rot. Bonds

About 3-imino-5-methylcyclohept-4-en-1-one

3-imino-5-methylcyclohept-4-en-1-one (PubChem CID 123864100) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 3-imino-5-methylcyclohept-4-en-1-one.

Molecular Properties

Compound Name3-imino-5-methylcyclohept-4-en-1-one
PubChem CID123864100
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name3-imino-5-methylcyclohept-4-en-1-one
SMILES[H]/N=C1/C=C(C)CCC(=O)C1
InChIInChI=1S/C8H11NO/c1-6-2-3-8(10)5-7(9)4-6/h4,9H,2-3,5H2,1H3/b9-7-
InChIKeyRAPRRRJSVXGHNA-CLFYSBASSA-N
XLogP1.71
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4,5-Diimino-3-methylcyclohex-2-en-1-one
CID 56990817
4,6-Diimino-3-methylcyclohex-2-en-1-one
CID 57285675
2-Diazo-4-ethylcyclohex-3-en-1-one
CID 58241638
(5E)-3-imino-6,10-dimethylundeca-5,9-dien-2-one
CID 88814103
3-Ethanimidoyl-4-ethenylcyclohex-3-en-1-one
CID 88940884
1-(6-Iminocyclohexen-1-yl)propan-2-one
CID 91240495
2-Imino-4-methylcyclohex-3-en-1-one
CID 123583551
CID 123669692
CID 123669692
(Z,3S)-5-ethanimidoyl-3-methylhept-5-en-2-one
CID 144390543
(E)-5-imino-8-methylnon-6-en-2-one
CID 144438690
ethene;(Z)-3-imino-5-methylideneoct-6-en-2-one
CID 145093202
4-Imino-6-methylhept-5-en-3-one
CID 145636083

Frequently Asked Questions

What is the IUPAC name of 3-imino-5-methylcyclohept-4-en-1-one?
The IUPAC name of 3-imino-5-methylcyclohept-4-en-1-one (CID 123864100) is 3-imino-5-methylcyclohept-4-en-1-one.
What is the SMILES notation for 3-imino-5-methylcyclohept-4-en-1-one?
The canonical SMILES for 3-imino-5-methylcyclohept-4-en-1-one is [H]/N=C1/C=C(C)CCC(=O)C1.
What is the InChIKey of 3-imino-5-methylcyclohept-4-en-1-one?
The InChIKey is RAPRRRJSVXGHNA-CLFYSBASSA-N. The full InChI is InChI=1S/C8H11NO/c1-6-2-3-8(10)5-7(9)4-6/h4,9H,2-3,5H2,1H3/b9-7-.
What are the key properties of 3-imino-5-methylcyclohept-4-en-1-one?
3-imino-5-methylcyclohept-4-en-1-one has a molecular weight of 137.18 g/mol, XLogP of 1.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-5-methylcyclohept-4-en-1-one is sourced from PubChem (CID 123864100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).