6-amino-8-bromo-4H-1,4-benzoxazin-3-one

C8H7BrN2O2 — CID 82231984

IUPAC6-amino-8-bromo-4H-1,4-benzoxazin-3-one
SMILESNc1cc(Br)c2c(c1)NC(=O)CO2
InChIInChI=1S/C8H7BrN2O2/c9-5-1-4(10)2-6-8(5)13-3-7(12)11-6/h1-2H,3,10H2,(H,11,12)
InChIKeyOGQOJMAQFUVNCR-UHFFFAOYSA-N
MW243.06 g/mol
LogP1.36
Rot. Bonds

About 6-amino-8-bromo-4H-1,4-benzoxazin-3-one

6-amino-8-bromo-4H-1,4-benzoxazin-3-one (PubChem CID 82231984) has the molecular formula C8H7BrN2O2 and a molecular weight of 243.06 g/mol. Its IUPAC name is 6-amino-8-bromo-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-8-bromo-4H-1,4-benzoxazin-3-one
PubChem CID82231984
Molecular FormulaC8H7BrN2O2
Molecular Weight243.06 g/mol
Exact Mass241.97
IUPAC Name6-amino-8-bromo-4H-1,4-benzoxazin-3-one
SMILESNc1cc(Br)c2c(c1)NC(=O)CO2
InChIInChI=1S/C8H7BrN2O2/c9-5-1-4(10)2-6-8(5)13-3-7(12)11-6/h1-2H,3,10H2,(H,11,12)
InChIKeyOGQOJMAQFUVNCR-UHFFFAOYSA-N
XLogP1.36
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-6-tert-butyl-4H-1,4-benzoxazin-3-one
CID 50878735
8-bromo-3-oxo-4H-1,4-benzoxazine-6-carboxylic acid
CID 68987662
8-bromo-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one
CID 82234347
7-amino-9-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82230635
6,8-dichloro-4H-1,4-benzoxazin-3-one
CID 50878739
6-amino-8-bromo-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82233827
8-chloro-6-methyl-4H-1,4-benzoxazin-3-one
CID 84667909
7-bromo-8-methoxy-4H-1,4-benzoxazin-3-one
CID 170334761
6-amino-7-methyl-4H-1,4-benzoxazin-3-one
CID 16765287
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one
CID 43152991
6-bromo-8-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one
CID 82275390

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-bromo-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-8-bromo-4H-1,4-benzoxazin-3-one (CID 82231984) is 6-amino-8-bromo-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-8-bromo-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-8-bromo-4H-1,4-benzoxazin-3-one is Nc1cc(Br)c2c(c1)NC(=O)CO2.
What is the InChIKey of 6-amino-8-bromo-4H-1,4-benzoxazin-3-one?
The InChIKey is OGQOJMAQFUVNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O2/c9-5-1-4(10)2-6-8(5)13-3-7(12)11-6/h1-2H,3,10H2,(H,11,12).
What are the key properties of 6-amino-8-bromo-4H-1,4-benzoxazin-3-one?
6-amino-8-bromo-4H-1,4-benzoxazin-3-one has a molecular weight of 243.06 g/mol, XLogP of 1.36, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-bromo-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82231984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).