1-[(6Z)-6-diazo-5-methylcyclohexa-2,4-dien-1-yl]ethanone

C9H10N2O — CID 21160677

IUPAC1-[(6Z)-6-diazo-5-methylcyclohexa-2,4-dien-1-yl]ethanone
SMILESCC(=O)C1C=CC=C(C)C1=[N+]=[N-]
InChIInChI=1S/C9H10N2O/c1-6-4-3-5-8(7(2)12)9(6)11-10/h3-5,8H,1-2H3
InChIKeyJATJYOYXZVNNFU-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.38
Rot. Bonds1

About 1-[(6Z)-6-diazo-5-methylcyclohexa-2,4-dien-1-yl]ethanone

1-[(6Z)-6-diazo-5-methylcyclohexa-2,4-dien-1-yl]ethanone (PubChem CID 21160677) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 1-[(6Z)-6-diazo-5-methylcyclohexa-2,4-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[(6Z)-6-diazo-5-methylcyclohexa-2,4-dien-1-yl]ethanone
PubChem CID21160677
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name1-[(6Z)-6-diazo-5-methylcyclohexa-2,4-dien-1-yl]ethanone
SMILESCC(=O)C1C=CC=C(C)C1=[N+]=[N-]
InChIInChI=1S/C9H10N2O/c1-6-4-3-5-8(7(2)12)9(6)11-10/h3-5,8H,1-2H3
InChIKeyJATJYOYXZVNNFU-UHFFFAOYSA-N
XLogP1.38
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(E)-2-diazo-7-(4,4-dimethylcyclopenten-1-yl)hept-6-en-3-one
CID 137300520
o-Diazoacetophenon
CID 129643035
6-Diazo-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 102189710
4-Diazo-3-methyl-4a,8a-dihydronaphthalen-1-one
CID 134986621
6-Diazo-5-methylcyclohex-2-en-1-one
CID 135085473
1-[(6Z)-6-diazo-5-fluorocyclohexa-2,4-dien-1-yl]ethanone
CID 21160383
1-[(6Z)-6-diazo-4-fluorocyclohexa-2,4-dien-1-yl]ethanone
CID 21160696
2-Diazo-3,8a-dihydronaphthalen-1-one
CID 20687709
1-(4,4a-Dihydrocinnolin-4-yl)ethanone
CID 70315315
1-diazo-8a,9a-dihydro-4H-fluoren-9-one
CID 87376395
(1Z)-1-hydrazinylidene-3-methyl-3,8a-dihydronaphthalen-2-one
CID 126737662
m-Diazoacetophenone
CID 137208588

Frequently Asked Questions

What is the IUPAC name of 1-[(6Z)-6-diazo-5-methylcyclohexa-2,4-dien-1-yl]ethanone?
The IUPAC name of 1-[(6Z)-6-diazo-5-methylcyclohexa-2,4-dien-1-yl]ethanone (CID 21160677) is 1-[(6Z)-6-diazo-5-methylcyclohexa-2,4-dien-1-yl]ethanone.
What is the SMILES notation for 1-[(6Z)-6-diazo-5-methylcyclohexa-2,4-dien-1-yl]ethanone?
The canonical SMILES for 1-[(6Z)-6-diazo-5-methylcyclohexa-2,4-dien-1-yl]ethanone is CC(=O)C1C=CC=C(C)C1=[N+]=[N-].
What is the InChIKey of 1-[(6Z)-6-diazo-5-methylcyclohexa-2,4-dien-1-yl]ethanone?
The InChIKey is JATJYOYXZVNNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c1-6-4-3-5-8(7(2)12)9(6)11-10/h3-5,8H,1-2H3.
What are the key properties of 1-[(6Z)-6-diazo-5-methylcyclohexa-2,4-dien-1-yl]ethanone?
1-[(6Z)-6-diazo-5-methylcyclohexa-2,4-dien-1-yl]ethanone has a molecular weight of 162.19 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6Z)-6-diazo-5-methylcyclohexa-2,4-dien-1-yl]ethanone is sourced from PubChem (CID 21160677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).