2-oxo-1,3-diazepane-1-carbonyl chloride

C6H9ClN2O2 — CID 21444840

IUPAC2-oxo-1,3-diazepane-1-carbonyl chloride
SMILESO=C(Cl)N1CCCCNC1=O
InChIInChI=1S/C6H9ClN2O2/c7-5(10)9-4-2-1-3-8-6(9)11/h1-4H2,(H,8,11)
InChIKeyFOYPWTVSNASFEJ-UHFFFAOYSA-N
MW176.60 g/mol
LogP1.15
Rot. Bonds

About 2-oxo-1,3-diazepane-1-carbonyl chloride

2-oxo-1,3-diazepane-1-carbonyl chloride (PubChem CID 21444840) has the molecular formula C6H9ClN2O2 and a molecular weight of 176.60 g/mol. Its IUPAC name is 2-oxo-1,3-diazepane-1-carbonyl chloride.

Molecular Properties

Compound Name2-oxo-1,3-diazepane-1-carbonyl chloride
PubChem CID21444840
Molecular FormulaC6H9ClN2O2
Molecular Weight176.60 g/mol
Exact Mass176.04
IUPAC Name2-oxo-1,3-diazepane-1-carbonyl chloride
SMILESO=C(Cl)N1CCCCNC1=O
InChIInChI=1S/C6H9ClN2O2/c7-5(10)9-4-2-1-3-8-6(9)11/h1-4H2,(H,8,11)
InChIKeyFOYPWTVSNASFEJ-UHFFFAOYSA-N
XLogP1.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 51.15
H-Bond Donors ≤ 51
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 2-oxo-1,3-diazepane-1-carbonyl chloride?
The IUPAC name of 2-oxo-1,3-diazepane-1-carbonyl chloride (CID 21444840) is 2-oxo-1,3-diazepane-1-carbonyl chloride.
What is the SMILES notation for 2-oxo-1,3-diazepane-1-carbonyl chloride?
The canonical SMILES for 2-oxo-1,3-diazepane-1-carbonyl chloride is O=C(Cl)N1CCCCNC1=O.
What is the InChIKey of 2-oxo-1,3-diazepane-1-carbonyl chloride?
The InChIKey is FOYPWTVSNASFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2O2/c7-5(10)9-4-2-1-3-8-6(9)11/h1-4H2,(H,8,11).
What are the key properties of 2-oxo-1,3-diazepane-1-carbonyl chloride?
2-oxo-1,3-diazepane-1-carbonyl chloride has a molecular weight of 176.60 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1,3-diazepane-1-carbonyl chloride is sourced from PubChem (CID 21444840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).