6-chloro-8-methoxy-4H-1,4-benzoxazin-3-one

C9H8ClNO3 — CID 131059533

IUPAC6-chloro-8-methoxy-4H-1,4-benzoxazin-3-one
SMILESCOc1cc(Cl)cc2c1OCC(=O)N2
InChIInChI=1S/C9H8ClNO3/c1-13-7-3-5(10)2-6-9(7)14-4-8(12)11-6/h2-3H,4H2,1H3,(H,11,12)
InChIKeyZKJOWMJLIKZOAP-UHFFFAOYSA-N
MW213.62 g/mol
LogP1.68
Rot. Bonds1

About 6-chloro-8-methoxy-4H-1,4-benzoxazin-3-one

6-chloro-8-methoxy-4H-1,4-benzoxazin-3-one (PubChem CID 131059533) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is 6-chloro-8-methoxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-8-methoxy-4H-1,4-benzoxazin-3-one
PubChem CID131059533
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Name6-chloro-8-methoxy-4H-1,4-benzoxazin-3-one
SMILESCOc1cc(Cl)cc2c1OCC(=O)N2
InChIInChI=1S/C9H8ClNO3/c1-13-7-3-5(10)2-6-9(7)14-4-8(12)11-6/h2-3H,4H2,1H3,(H,11,12)
InChIKeyZKJOWMJLIKZOAP-UHFFFAOYSA-N
XLogP1.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6,8-dichloro-4H-1,4-benzoxazin-3-one
CID 50878739
8-chloro-6-methyl-4H-1,4-benzoxazin-3-one
CID 84667909
methyl 6-chloro-7-hydroxy-3-oxo-4H-1,4-benzoxazine-8-carboxylate
CID 139653229
6-[2-(2-methoxyphenyl)ethenyl]-8-methyl-4H-1,4-benzoxazin-3-one
CID 68978531
3-chloro-4-methoxy-N-(3-oxo-4H-1,4-benzoxazin-8-yl)benzenesulfonamide
CID 110291828
N-(3-chloro-4-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 110701599
7-bromo-8-methoxy-4H-1,4-benzoxazin-3-one
CID 170334761
3-oxo-8-propoxy-4H-1,4-benzoxazine-6-carbaldehyde
CID 82154092
2-methoxy-N-(6-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)benzamide
CID 110729632
6-methoxy-4H-1,4-benzoxazin-3-one
CID 13204952
8-bromo-6-tert-butyl-4H-1,4-benzoxazin-3-one
CID 50878735
6-[chloro-(2-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084622

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-methoxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-8-methoxy-4H-1,4-benzoxazin-3-one (CID 131059533) is 6-chloro-8-methoxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-8-methoxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-8-methoxy-4H-1,4-benzoxazin-3-one is COc1cc(Cl)cc2c1OCC(=O)N2.
What is the InChIKey of 6-chloro-8-methoxy-4H-1,4-benzoxazin-3-one?
The InChIKey is ZKJOWMJLIKZOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3/c1-13-7-3-5(10)2-6-9(7)14-4-8(12)11-6/h2-3H,4H2,1H3,(H,11,12).
What are the key properties of 6-chloro-8-methoxy-4H-1,4-benzoxazin-3-one?
6-chloro-8-methoxy-4H-1,4-benzoxazin-3-one has a molecular weight of 213.62 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-methoxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 131059533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).