1-(5-diazocyclohexa-1,3-dien-1-yl)ethanone;hydrobromide

C8H9BrN2O — CID 141357153

IUPAC1-(5-diazocyclohexa-1,3-dien-1-yl)ethanone;hydrobromide
SMILESBr.CC(=O)C1=CC=CC(=[N+]=[N-])C1
InChIInChI=1S/C8H8N2O.BrH/c1-6(11)7-3-2-4-8(5-7)10-9;/h2-4H,5H2,1H3;1H
InChIKeyGPCQEKFHQSVJRQ-UHFFFAOYSA-N
MW229.08 g/mol
LogP1.71
Rot. Bonds1

About 1-(5-diazocyclohexa-1,3-dien-1-yl)ethanone;hydrobromide

1-(5-diazocyclohexa-1,3-dien-1-yl)ethanone;hydrobromide (PubChem CID 141357153) has the molecular formula C8H9BrN2O and a molecular weight of 229.08 g/mol. Its IUPAC name is 1-(5-diazocyclohexa-1,3-dien-1-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(5-diazocyclohexa-1,3-dien-1-yl)ethanone;hydrobromide
PubChem CID141357153
Molecular FormulaC8H9BrN2O
Molecular Weight229.08 g/mol
Exact Mass227.99
IUPAC Name1-(5-diazocyclohexa-1,3-dien-1-yl)ethanone;hydrobromide
SMILESBr.CC(=O)C1=CC=CC(=[N+]=[N-])C1
InChIInChI=1S/C8H8N2O.BrH/c1-6(11)7-3-2-4-8(5-7)10-9;/h2-4H,5H2,1H3;1H
InChIKeyGPCQEKFHQSVJRQ-UHFFFAOYSA-N
XLogP1.71
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 51.71
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

6-Diazo-2-methyl-2-cyclohexen-1-one
CID 11535568
p-Diazoacetophenon
CID 129634405
1-(6-Iminocyclohexa-1,3-dien-1-yl)ethanone
CID 134843797
(4Z,6Z,8Z)-2-diazo-1H-cyclopenta[8]annulen-3-one
CID 134924844
5-diazo-6H-naphthalene-1,4-dione
CID 23202654
8-Diazo-7,10-dihydroanthracen-1-one
CID 87554697
1-[(3Z)-3-azidooxyimino-4-methylidenecyclohexa-1,5-dien-1-yl]ethanone
CID 89534025
2-Diazo-3,5-dihydronaphthalen-1-one
CID 90713439
2-Diazo-3,5-dihydronaphthalen-1-one;propane
CID 91473845
4-(2,6-Diiminoheptan-4-ylidene)cyclohex-2-en-1-one
CID 123982835
(6E)-6-diazo-4-ethylcyclohexa-2,4-dien-1-one
CID 136188652
m-Diazoacetophenone
CID 137208588

Frequently Asked Questions

What is the IUPAC name of 1-(5-diazocyclohexa-1,3-dien-1-yl)ethanone;hydrobromide?
The IUPAC name of 1-(5-diazocyclohexa-1,3-dien-1-yl)ethanone;hydrobromide (CID 141357153) is 1-(5-diazocyclohexa-1,3-dien-1-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-(5-diazocyclohexa-1,3-dien-1-yl)ethanone;hydrobromide?
The canonical SMILES for 1-(5-diazocyclohexa-1,3-dien-1-yl)ethanone;hydrobromide is Br.CC(=O)C1=CC=CC(=[N+]=[N-])C1.
What is the InChIKey of 1-(5-diazocyclohexa-1,3-dien-1-yl)ethanone;hydrobromide?
The InChIKey is GPCQEKFHQSVJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O.BrH/c1-6(11)7-3-2-4-8(5-7)10-9;/h2-4H,5H2,1H3;1H.
What are the key properties of 1-(5-diazocyclohexa-1,3-dien-1-yl)ethanone;hydrobromide?
1-(5-diazocyclohexa-1,3-dien-1-yl)ethanone;hydrobromide has a molecular weight of 229.08 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-diazocyclohexa-1,3-dien-1-yl)ethanone;hydrobromide is sourced from PubChem (CID 141357153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).