3-(3-bromopropyl)-2H-1,3-benzoxazin-4-one

C11H12BrNO2 — CID 89084874

IUPAC3-(3-bromopropyl)-2H-1,3-benzoxazin-4-one
SMILESO=C1c2ccccc2OCN1CCCBr
InChIInChI=1S/C11H12BrNO2/c12-6-3-7-13-8-15-10-5-2-1-4-9(10)11(13)14/h1-2,4-5H,3,6-8H2
InChIKeyBRXUOLBASAJJSY-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.26
Rot. Bonds3

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

3-(3-bromopropyl)-2H-1,3-benzoxazin-4-one (PubChem CID 89084874) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 3-(3-bromopropyl)-2H-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name3-(3-bromopropyl)-2H-1,3-benzoxazin-4-one
PubChem CID89084874
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name3-(3-bromopropyl)-2H-1,3-benzoxazin-4-one
SMILESO=C1c2ccccc2OCN1CCCBr
InChIInChI=1S/C11H12BrNO2/c12-6-3-7-13-8-15-10-5-2-1-4-9(10)11(13)14/h1-2,4-5H,3,6-8H2
InChIKeyBRXUOLBASAJJSY-UHFFFAOYSA-N
XLogP2.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2H-1,3-Benzoxazine-2,4(3H)-dione
CID 16258
Sinitrodil
CID 121985
Chlorthenoxazine
CID 8602
4H-1,3-Benzoxazin-4-one, 2,3-dihydro-6-methyl-3-(2-(nitrooxy)ethyl)-
CID 153943
4H-1,3-Benzoxazin-4-one, 2,3-dihydro-7-methyl-3-[2-(nitrooxy)ethyl]-
CID 584097
2-(8-Methyl-4-oxo-2H-1,3-benzoxazin-3(4H)-yl)ethyl nitrate
CID 584225
2-Methoxy-N-(phenylmethyl)benzamide
CID 700577
3-(4-oxo-2H-1,3-benzoxazin-3-yl)propyl nitrate
CID 9992378
5-(4-oxo-2H-1,3-benzoxazin-3-yl)pentyl nitrate
CID 15209799
2,2-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-4-one
CID 717428
2-Methoxy-N,N-dimethylbenzamide
CID 11159646
1-[4-(2-Methoxy-benzoyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 787279

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromopropyl)-2H-1,3-benzoxazin-4-one?
The IUPAC name of 3-(3-bromopropyl)-2H-1,3-benzoxazin-4-one (CID 89084874) is 3-(3-bromopropyl)-2H-1,3-benzoxazin-4-one.
What is the SMILES notation for 3-(3-bromopropyl)-2H-1,3-benzoxazin-4-one?
The canonical SMILES for 3-(3-bromopropyl)-2H-1,3-benzoxazin-4-one is O=C1c2ccccc2OCN1CCCBr.
What is the InChIKey of 3-(3-bromopropyl)-2H-1,3-benzoxazin-4-one?
The InChIKey is BRXUOLBASAJJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c12-6-3-7-13-8-15-10-5-2-1-4-9(10)11(13)14/h1-2,4-5H,3,6-8H2.
What are the key properties of 3-(3-bromopropyl)-2H-1,3-benzoxazin-4-one?
3-(3-bromopropyl)-2H-1,3-benzoxazin-4-one has a molecular weight of 270.13 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromopropyl)-2H-1,3-benzoxazin-4-one is sourced from PubChem (CID 89084874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).