1-chloro-6-diazocyclohexa-1,3-diene

C6H5ClN2 — CID 54149309

IUPAC1-chloro-6-diazocyclohexa-1,3-diene
SMILES[N-]=[N+]=C1CC=CC=C1Cl
InChIInChI=1S/C6H5ClN2/c7-5-3-1-2-4-6(5)9-8/h1-3H,4H2
InChIKeyOGPZFRYVQISGAK-UHFFFAOYSA-N
MW140.57 g/mol
LogP1.74
Rot. Bonds

About 1-chloro-6-diazocyclohexa-1,3-diene

1-chloro-6-diazocyclohexa-1,3-diene (PubChem CID 54149309) has the molecular formula C6H5ClN2 and a molecular weight of 140.57 g/mol. Its IUPAC name is 1-chloro-6-diazocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-chloro-6-diazocyclohexa-1,3-diene
PubChem CID54149309
Molecular FormulaC6H5ClN2
Molecular Weight140.57 g/mol
Exact Mass140.01
IUPAC Name1-chloro-6-diazocyclohexa-1,3-diene
SMILES[N-]=[N+]=C1CC=CC=C1Cl
InChIInChI=1S/C6H5ClN2/c7-5-3-1-2-4-6(5)9-8/h1-3H,4H2
InChIKeyOGPZFRYVQISGAK-UHFFFAOYSA-N
XLogP1.74
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.57
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-chloro-6-diazocyclohexa-1,3-diene?
The IUPAC name of 1-chloro-6-diazocyclohexa-1,3-diene (CID 54149309) is 1-chloro-6-diazocyclohexa-1,3-diene.
What is the SMILES notation for 1-chloro-6-diazocyclohexa-1,3-diene?
The canonical SMILES for 1-chloro-6-diazocyclohexa-1,3-diene is [N-]=[N+]=C1CC=CC=C1Cl.
What is the InChIKey of 1-chloro-6-diazocyclohexa-1,3-diene?
The InChIKey is OGPZFRYVQISGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2/c7-5-3-1-2-4-6(5)9-8/h1-3H,4H2.
What are the key properties of 1-chloro-6-diazocyclohexa-1,3-diene?
1-chloro-6-diazocyclohexa-1,3-diene has a molecular weight of 140.57 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-diazocyclohexa-1,3-diene is sourced from PubChem (CID 54149309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).