7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one

C10H10ClNO2 — CID 116994731

IUPAC7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(CCCl)ccc2N1
InChIInChI=1S/C10H10ClNO2/c11-4-3-7-1-2-8-9(5-7)14-6-10(13)12-8/h1-2,5H,3-4,6H2,(H,12,13)
InChIKeyCXLCPCMWTAOHIR-UHFFFAOYSA-N
MW211.65 g/mol
LogP1.80
Rot. Bonds2

About 7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one

7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 116994731) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one
PubChem CID116994731
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(CCCl)ccc2N1
InChIInChI=1S/C10H10ClNO2/c11-4-3-7-1-2-8-9(5-7)14-6-10(13)12-8/h1-2,5H,3-4,6H2,(H,12,13)
InChIKeyCXLCPCMWTAOHIR-UHFFFAOYSA-N
XLogP1.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(2-sulfanylethyl)-4H-1,4-benzoxazin-3-one
CID 116994736
2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde
CID 130015202
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
7-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 19752235
7-(2-chloroethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82473509
N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide
CID 110738564
ethane;7-methyl-4H-1,4-benzoxazin-3-one
CID 143712087
7-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 168924982
(2S)-2-amino-2-methyl-3-(3-oxo-4H-1,4-benzoxazin-7-yl)propanoic acid
CID 22800839
7-(3-chloro-1,2-dihydroxypropyl)-4H-1,4-benzoxazin-3-one
CID 171862818
7-(morpholin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 116994745
7-[(4-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 24867130

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one (CID 116994731) is 7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one is O=C1COc2cc(CCCl)ccc2N1.
What is the InChIKey of 7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is CXLCPCMWTAOHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c11-4-3-7-1-2-8-9(5-7)14-6-10(13)12-8/h1-2,5H,3-4,6H2,(H,12,13).
What are the key properties of 7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one?
7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 211.65 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116994731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).