3,6-dichloro-4H-azepine-4-carbonyl chloride

C7H4Cl3NO — CID 143318441

IUPAC3,6-dichloro-4H-azepine-4-carbonyl chloride
SMILESO=C(Cl)C1C=C(Cl)C=NC=C1Cl
InChIInChI=1S/C7H4Cl3NO/c8-4-1-5(7(10)12)6(9)3-11-2-4/h1-3,5H
InChIKeyPYSWBKKPNWBUJX-UHFFFAOYSA-N
MW224.47 g/mol
LogP2.66
Rot. Bonds1

About 3,6-dichloro-4H-azepine-4-carbonyl chloride

3,6-dichloro-4H-azepine-4-carbonyl chloride (PubChem CID 143318441) has the molecular formula C7H4Cl3NO and a molecular weight of 224.47 g/mol. Its IUPAC name is 3,6-dichloro-4H-azepine-4-carbonyl chloride.

Molecular Properties

Compound Name3,6-dichloro-4H-azepine-4-carbonyl chloride
PubChem CID143318441
Molecular FormulaC7H4Cl3NO
Molecular Weight224.47 g/mol
Exact Mass222.94
IUPAC Name3,6-dichloro-4H-azepine-4-carbonyl chloride
SMILESO=C(Cl)C1C=C(Cl)C=NC=C1Cl
InChIInChI=1S/C7H4Cl3NO/c8-4-1-5(7(10)12)6(9)3-11-2-4/h1-3,5H
InChIKeyPYSWBKKPNWBUJX-UHFFFAOYSA-N
XLogP2.66
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.47
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-4H-azepine-4-carbonyl chloride?
The IUPAC name of 3,6-dichloro-4H-azepine-4-carbonyl chloride (CID 143318441) is 3,6-dichloro-4H-azepine-4-carbonyl chloride.
What is the SMILES notation for 3,6-dichloro-4H-azepine-4-carbonyl chloride?
The canonical SMILES for 3,6-dichloro-4H-azepine-4-carbonyl chloride is O=C(Cl)C1C=C(Cl)C=NC=C1Cl.
What is the InChIKey of 3,6-dichloro-4H-azepine-4-carbonyl chloride?
The InChIKey is PYSWBKKPNWBUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl3NO/c8-4-1-5(7(10)12)6(9)3-11-2-4/h1-3,5H.
What are the key properties of 3,6-dichloro-4H-azepine-4-carbonyl chloride?
3,6-dichloro-4H-azepine-4-carbonyl chloride has a molecular weight of 224.47 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-4H-azepine-4-carbonyl chloride is sourced from PubChem (CID 143318441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).