6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one

C9H9BrN2O2 — CID 116947633

IUPAC6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
SMILESNC(Br)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C9H9BrN2O2/c10-9(11)5-1-2-7-6(3-5)12-8(13)4-14-7/h1-3,9H,4,11H2,(H,12,13)
InChIKeyHCQUHPMKLWWXBH-UHFFFAOYSA-N
MW257.09 g/mol
LogP1.37
Rot. Bonds1

About 6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one

6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 116947633) has the molecular formula C9H9BrN2O2 and a molecular weight of 257.09 g/mol. Its IUPAC name is 6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID116947633
Molecular FormulaC9H9BrN2O2
Molecular Weight257.09 g/mol
Exact Mass255.98
IUPAC Name6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
SMILESNC(Br)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C9H9BrN2O2/c10-9(11)5-1-2-7-6(3-5)12-8(13)4-14-7/h1-3,9H,4,11H2,(H,12,13)
InChIKeyHCQUHPMKLWWXBH-UHFFFAOYSA-N
XLogP1.37
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 61097770
6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 66514510
6-[bromo-(2,2-dimethylcyclopropyl)methyl]-4H-1,4-benzoxazin-3-one
CID 107002724
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116851248
6-(1-amino-3,3-dimethylbutyl)-4H-1,4-benzoxazin-3-one
CID 43165330
6-(1-amino-2,2,3,3-tetrafluoropropyl)-4H-1,4-benzoxazin-3-one
CID 79660883
6-[amino(cyclooctyl)methyl]-4H-1,4-benzoxazin-3-one
CID 65018254
6-[bromo-(2,6-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61097571
6-[bromo-(3-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61098369
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239

Frequently Asked Questions

What is the IUPAC name of 6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one (CID 116947633) is 6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one is NC(Br)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is HCQUHPMKLWWXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2/c10-9(11)5-1-2-7-6(3-5)12-8(13)4-14-7/h1-3,9H,4,11H2,(H,12,13).
What are the key properties of 6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one?
6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 257.09 g/mol, XLogP of 1.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116947633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).