4-[2-(bromomethyl)-2-propylpentyl]-1,4-benzoxazin-3-one

C17H24BrNO2 — CID 65005781

IUPAC4-[2-(bromomethyl)-2-propylpentyl]-1,4-benzoxazin-3-one
SMILESCCCC(CBr)(CCC)CN1C(=O)COc2ccccc21
InChIInChI=1S/C17H24BrNO2/c1-3-9-17(12-18,10-4-2)13-19-14-7-5-6-8-15(14)21-11-16(19)20/h5-8H,3-4,9-13H2,1-2H3
InChIKeyUDUWUOQQZYYYIV-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.39
Rot. Bonds7

About 4-[2-(bromomethyl)-2-propylpentyl]-1,4-benzoxazin-3-one

4-[2-(bromomethyl)-2-propylpentyl]-1,4-benzoxazin-3-one (PubChem CID 65005781) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-2-propylpentyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(bromomethyl)-2-propylpentyl]-1,4-benzoxazin-3-one
PubChem CID65005781
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name4-[2-(bromomethyl)-2-propylpentyl]-1,4-benzoxazin-3-one
SMILESCCCC(CBr)(CCC)CN1C(=O)COc2ccccc21
InChIInChI=1S/C17H24BrNO2/c1-3-9-17(12-18,10-4-2)13-19-14-7-5-6-8-15(14)21-11-16(19)20/h5-8H,3-4,9-13H2,1-2H3
InChIKeyUDUWUOQQZYYYIV-UHFFFAOYSA-N
XLogP4.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.39
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

methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
ethane;4-methyl-1,4-benzoxazin-3-one
CID 91027337
4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 117007291
potassium trifluoro-[(3-oxo-1,4-benzoxazin-4-yl)methyl]boranuide
CID 55234588
4-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,4-benzoxazin-3-one
CID 103071655
3-[2-(bromomethyl)-2-propylpentyl]-1-methylimidazolidine-2,4-dione
CID 65006074
4-(3-amino-2-ethoxypropyl)-1,4-benzoxazin-3-one
CID 63072172
4-(3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 7442942
4-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 20968282
4-propanoyl-1,4-benzoxazin-3-one
CID 18325679
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431724

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-2-propylpentyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(bromomethyl)-2-propylpentyl]-1,4-benzoxazin-3-one (CID 65005781) is 4-[2-(bromomethyl)-2-propylpentyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(bromomethyl)-2-propylpentyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(bromomethyl)-2-propylpentyl]-1,4-benzoxazin-3-one is CCCC(CBr)(CCC)CN1C(=O)COc2ccccc21.
What is the InChIKey of 4-[2-(bromomethyl)-2-propylpentyl]-1,4-benzoxazin-3-one?
The InChIKey is UDUWUOQQZYYYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-3-9-17(12-18,10-4-2)13-19-14-7-5-6-8-15(14)21-11-16(19)20/h5-8H,3-4,9-13H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)-2-propylpentyl]-1,4-benzoxazin-3-one?
4-[2-(bromomethyl)-2-propylpentyl]-1,4-benzoxazin-3-one has a molecular weight of 354.29 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-2-propylpentyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 65005781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).