2-(2-chloroethyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one

C9H9ClN2O2 — CID 3644169

IUPAC2-(2-chloroethyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESO=C1Nc2ncccc2OC1CCCl
InChIInChI=1S/C9H9ClN2O2/c10-4-3-7-9(13)12-8-6(14-7)2-1-5-11-8/h1-2,5,7H,3-4H2,(H,11,12,13)
InChIKeyQCXJHKLAPBGIIP-UHFFFAOYSA-N
MW212.64 g/mol
LogP1.41
Rot. Bonds2

About 2-(2-chloroethyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one

2-(2-chloroethyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 3644169) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name2-(2-chloroethyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID3644169
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC Name2-(2-chloroethyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESO=C1Nc2ncccc2OC1CCCl
InChIInChI=1S/C9H9ClN2O2/c10-4-3-7-9(13)12-8-6(14-7)2-1-5-11-8/h1-2,5,7H,3-4H2,(H,11,12,13)
InChIKeyQCXJHKLAPBGIIP-UHFFFAOYSA-N
XLogP1.41
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 2-(2-chloroethyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 3644169) is 2-(2-chloroethyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 2-(2-chloroethyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 2-(2-chloroethyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one is O=C1Nc2ncccc2OC1CCCl.
What is the InChIKey of 2-(2-chloroethyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is QCXJHKLAPBGIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2/c10-4-3-7-9(13)12-8-6(14-7)2-1-5-11-8/h1-2,5,7H,3-4H2,(H,11,12,13).
What are the key properties of 2-(2-chloroethyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one?
2-(2-chloroethyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 212.64 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 3644169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).