4,5-dihydro-1H-3,2-benzoxazepine-2-carbonyl chloride

C10H10ClNO2 — CID 21419182

IUPAC4,5-dihydro-1H-3,2-benzoxazepine-2-carbonyl chloride
SMILESO=C(Cl)N1Cc2ccccc2CCO1
InChIInChI=1S/C10H10ClNO2/c11-10(13)12-7-9-4-2-1-3-8(9)5-6-14-12/h1-4H,5-7H2
InChIKeyJEBRDMNOXQFSAZ-UHFFFAOYSA-N
MW211.65 g/mol
LogP2.34
Rot. Bonds

About 4,5-dihydro-1H-3,2-benzoxazepine-2-carbonyl chloride

4,5-dihydro-1H-3,2-benzoxazepine-2-carbonyl chloride (PubChem CID 21419182) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 4,5-dihydro-1H-3,2-benzoxazepine-2-carbonyl chloride.

Molecular Properties

Compound Name4,5-dihydro-1H-3,2-benzoxazepine-2-carbonyl chloride
PubChem CID21419182
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name4,5-dihydro-1H-3,2-benzoxazepine-2-carbonyl chloride
SMILESO=C(Cl)N1Cc2ccccc2CCO1
InChIInChI=1S/C10H10ClNO2/c11-10(13)12-7-9-4-2-1-3-8(9)5-6-14-12/h1-4H,5-7H2
InChIKeyJEBRDMNOXQFSAZ-UHFFFAOYSA-N
XLogP2.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1H-3,2-benzoxazepine-2-carbonyl chloride?
The IUPAC name of 4,5-dihydro-1H-3,2-benzoxazepine-2-carbonyl chloride (CID 21419182) is 4,5-dihydro-1H-3,2-benzoxazepine-2-carbonyl chloride.
What is the SMILES notation for 4,5-dihydro-1H-3,2-benzoxazepine-2-carbonyl chloride?
The canonical SMILES for 4,5-dihydro-1H-3,2-benzoxazepine-2-carbonyl chloride is O=C(Cl)N1Cc2ccccc2CCO1.
What is the InChIKey of 4,5-dihydro-1H-3,2-benzoxazepine-2-carbonyl chloride?
The InChIKey is JEBRDMNOXQFSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c11-10(13)12-7-9-4-2-1-3-8(9)5-6-14-12/h1-4H,5-7H2.
What are the key properties of 4,5-dihydro-1H-3,2-benzoxazepine-2-carbonyl chloride?
4,5-dihydro-1H-3,2-benzoxazepine-2-carbonyl chloride has a molecular weight of 211.65 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1H-3,2-benzoxazepine-2-carbonyl chloride is sourced from PubChem (CID 21419182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).