6-bromo-8-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one

C10H7BrClNO3 — CID 82275390

IUPAC6-bromo-8-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cc(Br)cc2C(=O)CCl)N1
InChIInChI=1S/C10H7BrClNO3/c11-5-1-6(8(14)3-12)10-7(2-5)13-9(15)4-16-10/h1-2H,3-4H2,(H,13,15)
InChIKeyDSUKSFWMAFZIPW-UHFFFAOYSA-N
MW304.53 g/mol
LogP2.20
Rot. Bonds2

About 6-bromo-8-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one

6-bromo-8-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one (PubChem CID 82275390) has the molecular formula C10H7BrClNO3 and a molecular weight of 304.53 g/mol. Its IUPAC name is 6-bromo-8-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-8-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one
PubChem CID82275390
Molecular FormulaC10H7BrClNO3
Molecular Weight304.53 g/mol
Exact Mass302.93
IUPAC Name6-bromo-8-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cc(Br)cc2C(=O)CCl)N1
InChIInChI=1S/C10H7BrClNO3/c11-5-1-6(8(14)3-12)10-7(2-5)13-9(15)4-16-10/h1-2H,3-4H2,(H,13,15)
InChIKeyDSUKSFWMAFZIPW-UHFFFAOYSA-N
XLogP2.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.53
LogP ≤ 52.20
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

8-bromo-3-oxo-4H-1,4-benzoxazine-6-carboxylic acid
CID 68987662
8-chloro-6-methyl-4H-1,4-benzoxazin-3-one
CID 84667909
6,8-dichloro-4H-1,4-benzoxazin-3-one
CID 50878739
6-amino-8-bromo-4H-1,4-benzoxazin-3-one
CID 82231984
N-(3-bromophenyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 110701633
2-chloro-1-(2,5-dibromo-3-chlorophenyl)ethanone
CID 171009449
8-bromo-6-tert-butyl-4H-1,4-benzoxazin-3-one
CID 50878735
6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 43340794
6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one
CID 140510759
7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one
CID 43152987
6-chloro-5-(2-chloroacetyl)-1,3-dihydroindol-2-one
CID 3730946
3-oxo-N-propyl-4H-1,4-benzoxazine-8-carboxamide
CID 110701487

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-bromo-8-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one (CID 82275390) is 6-bromo-8-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-8-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-bromo-8-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one is O=C1COc2c(cc(Br)cc2C(=O)CCl)N1.
What is the InChIKey of 6-bromo-8-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is DSUKSFWMAFZIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClNO3/c11-5-1-6(8(14)3-12)10-7(2-5)13-9(15)4-16-10/h1-2H,3-4H2,(H,13,15).
What are the key properties of 6-bromo-8-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one?
6-bromo-8-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 304.53 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82275390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).