6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one

C11H10ClNO3 — CID 140510759

IUPAC6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one
SMILESO=C(CCl)Cc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C11H10ClNO3/c12-5-8(14)3-7-1-2-10-9(4-7)13-11(15)6-16-10/h1-2,4H,3,5-6H2,(H,13,15)
InChIKeyUCJKZZMFOHFJQG-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.37
Rot. Bonds3

About 6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one

6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one (PubChem CID 140510759) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is 6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one
PubChem CID140510759
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one
SMILESO=C(CCl)Cc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C11H10ClNO3/c12-5-8(14)3-7-1-2-10-9(4-7)13-11(15)6-16-10/h1-2,4H,3,5-6H2,(H,13,15)
InChIKeyUCJKZZMFOHFJQG-UHFFFAOYSA-N
XLogP1.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetohydrazide
CID 19002730
2-(3-oxo-4H-1,4-benzoxazin-6-yl)-N-phenylacetamide
CID 110770297
6-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 59802876
N-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride
CID 115194804
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
N-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)-N-phenylacetamide
CID 110770301
N-(1-adamantyl)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 59802856
N-benzyl-N-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 59802705
4-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]benzamide
CID 110770344
N-(4-tert-butylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770318
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one (CID 140510759) is 6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one is O=C(CCl)Cc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is UCJKZZMFOHFJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c12-5-8(14)3-7-1-2-10-9(4-7)13-11(15)6-16-10/h1-2,4H,3,5-6H2,(H,13,15).
What are the key properties of 6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one?
6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 239.66 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 140510759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).