(6E)-3-chloro-6-diazocyclohexa-2,4-dien-1-one

C6H3ClN2O — CID 135599170

IUPAC(6E)-3-chloro-6-diazocyclohexa-2,4-dien-1-one
SMILES[N-]=[N+]=C1C=CC(Cl)=CC1=O
InChIInChI=1S/C6H3ClN2O/c7-4-1-2-5(9-8)6(10)3-4/h1-3H
InChIKeyAZGNNXRCEAYUNY-UHFFFAOYSA-N
MW154.56 g/mol
LogP0.92
Rot. Bonds

About (6E)-3-chloro-6-diazocyclohexa-2,4-dien-1-one

(6E)-3-chloro-6-diazocyclohexa-2,4-dien-1-one (PubChem CID 135599170) has the molecular formula C6H3ClN2O and a molecular weight of 154.56 g/mol. Its IUPAC name is (6E)-3-chloro-6-diazocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6E)-3-chloro-6-diazocyclohexa-2,4-dien-1-one
PubChem CID135599170
Molecular FormulaC6H3ClN2O
Molecular Weight154.56 g/mol
Exact Mass153.99
IUPAC Name(6E)-3-chloro-6-diazocyclohexa-2,4-dien-1-one
SMILES[N-]=[N+]=C1C=CC(Cl)=CC1=O
InChIInChI=1S/C6H3ClN2O/c7-4-1-2-5(9-8)6(10)3-4/h1-3H
InChIKeyAZGNNXRCEAYUNY-UHFFFAOYSA-N
XLogP0.92
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.56
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(6E)-6-diazocyclohexa-2,4-dien-1-one
CID 136089220
4-Chloro-6-iminocyclohexa-2,4-dien-1-one
CID 101512397
(3-Chloro-6-oxocyclohexa-2,4-dien-1-ylidene)azanium
CID 134860241
3-Chloro-6-iminocyclohexa-2,4-dien-1-one
CID 101512395

Frequently Asked Questions

What is the IUPAC name of (6E)-3-chloro-6-diazocyclohexa-2,4-dien-1-one?
The IUPAC name of (6E)-3-chloro-6-diazocyclohexa-2,4-dien-1-one (CID 135599170) is (6E)-3-chloro-6-diazocyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6E)-3-chloro-6-diazocyclohexa-2,4-dien-1-one?
The canonical SMILES for (6E)-3-chloro-6-diazocyclohexa-2,4-dien-1-one is [N-]=[N+]=C1C=CC(Cl)=CC1=O.
What is the InChIKey of (6E)-3-chloro-6-diazocyclohexa-2,4-dien-1-one?
The InChIKey is AZGNNXRCEAYUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN2O/c7-4-1-2-5(9-8)6(10)3-4/h1-3H.
What are the key properties of (6E)-3-chloro-6-diazocyclohexa-2,4-dien-1-one?
(6E)-3-chloro-6-diazocyclohexa-2,4-dien-1-one has a molecular weight of 154.56 g/mol, XLogP of 0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-3-chloro-6-diazocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 135599170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).