3-(2-chloroethyl)-6-methyl-2H-1,3-benzoxazin-4-one

C11H12ClNO2 — CID 10105088

IUPAC3-(2-chloroethyl)-6-methyl-2H-1,3-benzoxazin-4-one
SMILESCc1ccc2c(c1)C(=O)N(CCCl)CO2
InChIInChI=1S/C11H12ClNO2/c1-8-2-3-10-9(6-8)11(14)13(5-4-12)7-15-10/h2-3,6H,4-5,7H2,1H3
InChIKeyXKBQPDWRWAYQGG-UHFFFAOYSA-N
MW225.68 g/mol
LogP2.03
Rot. Bonds2

About 3-(2-chloroethyl)-6-methyl-2H-1,3-benzoxazin-4-one

3-(2-chloroethyl)-6-methyl-2H-1,3-benzoxazin-4-one (PubChem CID 10105088) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is 3-(2-chloroethyl)-6-methyl-2H-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name3-(2-chloroethyl)-6-methyl-2H-1,3-benzoxazin-4-one
PubChem CID10105088
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Name3-(2-chloroethyl)-6-methyl-2H-1,3-benzoxazin-4-one
SMILESCc1ccc2c(c1)C(=O)N(CCCl)CO2
InChIInChI=1S/C11H12ClNO2/c1-8-2-3-10-9(6-8)11(14)13(5-4-12)7-15-10/h2-3,6H,4-5,7H2,1H3
InChIKeyXKBQPDWRWAYQGG-UHFFFAOYSA-N
XLogP2.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(2-chloroethyl)-6-methyl-2H-1,3-benzoxazin-4-one?
The IUPAC name of 3-(2-chloroethyl)-6-methyl-2H-1,3-benzoxazin-4-one (CID 10105088) is 3-(2-chloroethyl)-6-methyl-2H-1,3-benzoxazin-4-one.
What is the SMILES notation for 3-(2-chloroethyl)-6-methyl-2H-1,3-benzoxazin-4-one?
The canonical SMILES for 3-(2-chloroethyl)-6-methyl-2H-1,3-benzoxazin-4-one is Cc1ccc2c(c1)C(=O)N(CCCl)CO2.
What is the InChIKey of 3-(2-chloroethyl)-6-methyl-2H-1,3-benzoxazin-4-one?
The InChIKey is XKBQPDWRWAYQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-8-2-3-10-9(6-8)11(14)13(5-4-12)7-15-10/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 3-(2-chloroethyl)-6-methyl-2H-1,3-benzoxazin-4-one?
3-(2-chloroethyl)-6-methyl-2H-1,3-benzoxazin-4-one has a molecular weight of 225.68 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-6-methyl-2H-1,3-benzoxazin-4-one is sourced from PubChem (CID 10105088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).