6-methyl-1,4-oxazepane-4-carbonyl chloride

C7H12ClNO2 — CID 131001720

IUPAC6-methyl-1,4-oxazepane-4-carbonyl chloride
SMILESCC1COCCN(C(=O)Cl)C1
InChIInChI=1S/C7H12ClNO2/c1-6-4-9(7(8)10)2-3-11-5-6/h6H,2-5H2,1H3
InChIKeyHMHLEBKWHNFUHJ-UHFFFAOYSA-N
MW177.63 g/mol
LogP1.31
Rot. Bonds

About 6-methyl-1,4-oxazepane-4-carbonyl chloride

6-methyl-1,4-oxazepane-4-carbonyl chloride (PubChem CID 131001720) has the molecular formula C7H12ClNO2 and a molecular weight of 177.63 g/mol. Its IUPAC name is 6-methyl-1,4-oxazepane-4-carbonyl chloride.

Molecular Properties

Compound Name6-methyl-1,4-oxazepane-4-carbonyl chloride
PubChem CID131001720
Molecular FormulaC7H12ClNO2
Molecular Weight177.63 g/mol
Exact Mass177.06
IUPAC Name6-methyl-1,4-oxazepane-4-carbonyl chloride
SMILESCC1COCCN(C(=O)Cl)C1
InChIInChI=1S/C7H12ClNO2/c1-6-4-9(7(8)10)2-3-11-5-6/h6H,2-5H2,1H3
InChIKeyHMHLEBKWHNFUHJ-UHFFFAOYSA-N
XLogP1.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 51.31
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 6-methyl-1,4-oxazepane-4-carbonyl chloride?
The IUPAC name of 6-methyl-1,4-oxazepane-4-carbonyl chloride (CID 131001720) is 6-methyl-1,4-oxazepane-4-carbonyl chloride.
What is the SMILES notation for 6-methyl-1,4-oxazepane-4-carbonyl chloride?
The canonical SMILES for 6-methyl-1,4-oxazepane-4-carbonyl chloride is CC1COCCN(C(=O)Cl)C1.
What is the InChIKey of 6-methyl-1,4-oxazepane-4-carbonyl chloride?
The InChIKey is HMHLEBKWHNFUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO2/c1-6-4-9(7(8)10)2-3-11-5-6/h6H,2-5H2,1H3.
What are the key properties of 6-methyl-1,4-oxazepane-4-carbonyl chloride?
6-methyl-1,4-oxazepane-4-carbonyl chloride has a molecular weight of 177.63 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1,4-oxazepane-4-carbonyl chloride is sourced from PubChem (CID 131001720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).