2H-1,4-oxazine-3-carbonyl chloride

C5H4ClNO2 — CID 175902607

IUPAC2H-1,4-oxazine-3-carbonyl chloride
SMILESO=C(Cl)C1=NC=COC1
InChIInChI=1S/C5H4ClNO2/c6-5(8)4-3-9-2-1-7-4/h1-2H,3H2
InChIKeyOSHGCRATTPZPHY-UHFFFAOYSA-N
MW145.55 g/mol
LogP0.69
Rot. Bonds1

About 2H-1,4-oxazine-3-carbonyl chloride

2H-1,4-oxazine-3-carbonyl chloride (PubChem CID 175902607) has the molecular formula C5H4ClNO2 and a molecular weight of 145.55 g/mol. Its IUPAC name is 2H-1,4-oxazine-3-carbonyl chloride.

Molecular Properties

Compound Name2H-1,4-oxazine-3-carbonyl chloride
PubChem CID175902607
Molecular FormulaC5H4ClNO2
Molecular Weight145.55 g/mol
Exact Mass144.99
IUPAC Name2H-1,4-oxazine-3-carbonyl chloride
SMILESO=C(Cl)C1=NC=COC1
InChIInChI=1S/C5H4ClNO2/c6-5(8)4-3-9-2-1-7-4/h1-2H,3H2
InChIKeyOSHGCRATTPZPHY-UHFFFAOYSA-N
XLogP0.69
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.55
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2H-1,4-oxazine-3-carbonyl chloride?
The IUPAC name of 2H-1,4-oxazine-3-carbonyl chloride (CID 175902607) is 2H-1,4-oxazine-3-carbonyl chloride.
What is the SMILES notation for 2H-1,4-oxazine-3-carbonyl chloride?
The canonical SMILES for 2H-1,4-oxazine-3-carbonyl chloride is O=C(Cl)C1=NC=COC1.
What is the InChIKey of 2H-1,4-oxazine-3-carbonyl chloride?
The InChIKey is OSHGCRATTPZPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNO2/c6-5(8)4-3-9-2-1-7-4/h1-2H,3H2.
What are the key properties of 2H-1,4-oxazine-3-carbonyl chloride?
2H-1,4-oxazine-3-carbonyl chloride has a molecular weight of 145.55 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,4-oxazine-3-carbonyl chloride is sourced from PubChem (CID 175902607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).