1-(6-diazocyclohexa-2,4-dien-1-yl)propan-1-one

C9H10N2O — CID 175712731

IUPAC1-(6-diazocyclohexa-2,4-dien-1-yl)propan-1-one
SMILESCCC(=O)C1C=CC=CC1=[N+]=[N-]
InChIInChI=1S/C9H10N2O/c1-2-9(12)7-5-3-4-6-8(7)11-10/h3-7H,2H2,1H3
InChIKeySBQYMMPVLVSIDH-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.38
Rot. Bonds2

About 1-(6-diazocyclohexa-2,4-dien-1-yl)propan-1-one

1-(6-diazocyclohexa-2,4-dien-1-yl)propan-1-one (PubChem CID 175712731) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 1-(6-diazocyclohexa-2,4-dien-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(6-diazocyclohexa-2,4-dien-1-yl)propan-1-one
PubChem CID175712731
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name1-(6-diazocyclohexa-2,4-dien-1-yl)propan-1-one
SMILESCCC(=O)C1C=CC=CC1=[N+]=[N-]
InChIInChI=1S/C9H10N2O/c1-2-9(12)7-5-3-4-6-8(7)11-10/h3-7H,2H2,1H3
InChIKeySBQYMMPVLVSIDH-UHFFFAOYSA-N
XLogP1.38
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 1-(6-diazocyclohexa-2,4-dien-1-yl)propan-1-one?
The IUPAC name of 1-(6-diazocyclohexa-2,4-dien-1-yl)propan-1-one (CID 175712731) is 1-(6-diazocyclohexa-2,4-dien-1-yl)propan-1-one.
What is the SMILES notation for 1-(6-diazocyclohexa-2,4-dien-1-yl)propan-1-one?
The canonical SMILES for 1-(6-diazocyclohexa-2,4-dien-1-yl)propan-1-one is CCC(=O)C1C=CC=CC1=[N+]=[N-].
What is the InChIKey of 1-(6-diazocyclohexa-2,4-dien-1-yl)propan-1-one?
The InChIKey is SBQYMMPVLVSIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c1-2-9(12)7-5-3-4-6-8(7)11-10/h3-7H,2H2,1H3.
What are the key properties of 1-(6-diazocyclohexa-2,4-dien-1-yl)propan-1-one?
1-(6-diazocyclohexa-2,4-dien-1-yl)propan-1-one has a molecular weight of 162.19 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-diazocyclohexa-2,4-dien-1-yl)propan-1-one is sourced from PubChem (CID 175712731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).