1-(5-imino-3-methylcyclohepta-1,6-dien-1-yl)ethanone

C10H13NO — CID 90855946

IUPAC1-(5-imino-3-methylcyclohepta-1,6-dien-1-yl)ethanone
SMILES[H]/N=C1\C=CC(C(C)=O)=CC(C)C1
InChIInChI=1S/C10H13NO/c1-7-5-9(8(2)12)3-4-10(11)6-7/h3-5,7,11H,6H2,1-2H3/b11-10+
InChIKeyMULUTFUMEZATCF-ZHACJKMWSA-N
MW163.22 g/mol
LogP2.12
Rot. Bonds1

About 1-(5-imino-3-methylcyclohepta-1,6-dien-1-yl)ethanone

1-(5-imino-3-methylcyclohepta-1,6-dien-1-yl)ethanone (PubChem CID 90855946) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-(5-imino-3-methylcyclohepta-1,6-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(5-imino-3-methylcyclohepta-1,6-dien-1-yl)ethanone
PubChem CID90855946
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name1-(5-imino-3-methylcyclohepta-1,6-dien-1-yl)ethanone
SMILES[H]/N=C1\C=CC(C(C)=O)=CC(C)C1
InChIInChI=1S/C10H13NO/c1-7-5-9(8(2)12)3-4-10(11)6-7/h3-5,7,11H,6H2,1-2H3/b11-10+
InChIKeyMULUTFUMEZATCF-ZHACJKMWSA-N
XLogP2.12
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.12
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

6-Imino-4-methylcyclohexa-2,4-dien-1-one
CID 101512393
2-Ethyl-benzoquinone imine
CID 132277171
1-(6-Iminocyclohexa-1,3-dien-1-yl)ethanone
CID 134843797
(E)-7,7-difluoro-6-imino-4-prop-1-enyloct-4-en-3-one
CID 155718511
2,4-Ditert-butyl-6-iminocyclohexa-2,4-dien-1-one
CID 85557317
(E)-2-imino-4-propan-2-yloct-4-en-3-one
CID 91087920
1-[(4Z,6Z)-8-iminocycloocta-1,4,6-trien-1-yl]ethanone
CID 91105970
(5Z)-3-iminonona-5,7,8-trien-4-one
CID 91220623
(Z,5E)-5-ethylidene-6-imino-3-methyldec-7-en-4-one
CID 91262997
(5Z)-5-ethanimidoyl-2-methylhepta-2,5-dien-4-one
CID 123220309
(E)-5-imino-3,6-dimethyloct-3-en-2-one
CID 123527531
1-(4-Imino-2,6-dimethylcyclohexa-1,5-dien-1-yl)ethanone
CID 123555746

Frequently Asked Questions

What is the IUPAC name of 1-(5-imino-3-methylcyclohepta-1,6-dien-1-yl)ethanone?
The IUPAC name of 1-(5-imino-3-methylcyclohepta-1,6-dien-1-yl)ethanone (CID 90855946) is 1-(5-imino-3-methylcyclohepta-1,6-dien-1-yl)ethanone.
What is the SMILES notation for 1-(5-imino-3-methylcyclohepta-1,6-dien-1-yl)ethanone?
The canonical SMILES for 1-(5-imino-3-methylcyclohepta-1,6-dien-1-yl)ethanone is [H]/N=C1\C=CC(C(C)=O)=CC(C)C1.
What is the InChIKey of 1-(5-imino-3-methylcyclohepta-1,6-dien-1-yl)ethanone?
The InChIKey is MULUTFUMEZATCF-ZHACJKMWSA-N. The full InChI is InChI=1S/C10H13NO/c1-7-5-9(8(2)12)3-4-10(11)6-7/h3-5,7,11H,6H2,1-2H3/b11-10+.
What are the key properties of 1-(5-imino-3-methylcyclohepta-1,6-dien-1-yl)ethanone?
1-(5-imino-3-methylcyclohepta-1,6-dien-1-yl)ethanone has a molecular weight of 163.22 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-imino-3-methylcyclohepta-1,6-dien-1-yl)ethanone is sourced from PubChem (CID 90855946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).