1-(6-methylcyclohexa-1,3-dien-1-yl)-2-methyliminopropan-1-one

C11H15NO — CID 143466739

IUPAC1-(6-methylcyclohexa-1,3-dien-1-yl)-2-methyliminopropan-1-one
SMILESC/N=C(\C)C(=O)C1=CC=CCC1C
InChIInChI=1S/C11H15NO/c1-8-6-4-5-7-10(8)11(13)9(2)12-3/h4-5,7-8H,6H2,1-3H3/b12-9+
InChIKeyCTQQJSRTISIPPY-FMIVXFBMSA-N
MW177.25 g/mol
LogP2.17
Rot. Bonds2

About 1-(6-methylcyclohexa-1,3-dien-1-yl)-2-methyliminopropan-1-one

1-(6-methylcyclohexa-1,3-dien-1-yl)-2-methyliminopropan-1-one (PubChem CID 143466739) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 1-(6-methylcyclohexa-1,3-dien-1-yl)-2-methyliminopropan-1-one.

Molecular Properties

Compound Name1-(6-methylcyclohexa-1,3-dien-1-yl)-2-methyliminopropan-1-one
PubChem CID143466739
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name1-(6-methylcyclohexa-1,3-dien-1-yl)-2-methyliminopropan-1-one
SMILESC/N=C(\C)C(=O)C1=CC=CCC1C
InChIInChI=1S/C11H15NO/c1-8-6-4-5-7-10(8)11(13)9(2)12-3/h4-5,7-8H,6H2,1-3H3/b12-9+
InChIKeyCTQQJSRTISIPPY-FMIVXFBMSA-N
XLogP2.17
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-Diazo-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 102189710
N-acetyl-3,5-dimethyl-1,4-benzoquinon-imine
CID 129741736
4-Imino-2,6-dimethylcyclohex-2-en-1-one
CID 178244250
(6E)-6-[3-(3,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)propylidene]cyclohex-2-en-1-one
CID 90725959
4a,5-dihydro-2H-quinolin-8-one
CID 91275193
1-(4-Methyliminocyclohex-2-en-1-yl)ethanone
CID 91552461
4-Imino-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 139898282
(6E)-5-methyl-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one
CID 142308331
ethane;(3E,5E)-5-fluoro-3-methylhepta-3,5-dien-2-one;(Z)-4-methylimino-6-propylnon-2-en-5-one;(E)-6-methyloct-6-en-2-one
CID 144956091
Cyclopropyl-(6-methylimino-5-propan-2-ylidenecyclohexa-1,3-dien-1-yl)methanone
CID 170409924
2,6-Bis(ethenyl)-5-iminocyclohex-2-ene-1,4-dione
CID 176014057
ethane;(E)-3-ethenyl-5-methyliminohex-3-en-2-one;3-methylhexane
CID 177053627

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylcyclohexa-1,3-dien-1-yl)-2-methyliminopropan-1-one?
The IUPAC name of 1-(6-methylcyclohexa-1,3-dien-1-yl)-2-methyliminopropan-1-one (CID 143466739) is 1-(6-methylcyclohexa-1,3-dien-1-yl)-2-methyliminopropan-1-one.
What is the SMILES notation for 1-(6-methylcyclohexa-1,3-dien-1-yl)-2-methyliminopropan-1-one?
The canonical SMILES for 1-(6-methylcyclohexa-1,3-dien-1-yl)-2-methyliminopropan-1-one is C/N=C(\C)C(=O)C1=CC=CCC1C.
What is the InChIKey of 1-(6-methylcyclohexa-1,3-dien-1-yl)-2-methyliminopropan-1-one?
The InChIKey is CTQQJSRTISIPPY-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H15NO/c1-8-6-4-5-7-10(8)11(13)9(2)12-3/h4-5,7-8H,6H2,1-3H3/b12-9+.
What are the key properties of 1-(6-methylcyclohexa-1,3-dien-1-yl)-2-methyliminopropan-1-one?
1-(6-methylcyclohexa-1,3-dien-1-yl)-2-methyliminopropan-1-one has a molecular weight of 177.25 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylcyclohexa-1,3-dien-1-yl)-2-methyliminopropan-1-one is sourced from PubChem (CID 143466739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).