6-(2-bromopropyl)-4-ethyl-1,4-benzoxazin-3-one

C13H16BrNO2 — CID 82254891

IUPAC6-(2-bromopropyl)-4-ethyl-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(CC(C)Br)cc21
InChIInChI=1S/C13H16BrNO2/c1-3-15-11-7-10(6-9(2)14)4-5-12(11)17-8-13(15)16/h4-5,7,9H,3,6,8H2,1-2H3
InChIKeyIYKPVZYADLDEBV-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.76
Rot. Bonds3

About 6-(2-bromopropyl)-4-ethyl-1,4-benzoxazin-3-one

6-(2-bromopropyl)-4-ethyl-1,4-benzoxazin-3-one (PubChem CID 82254891) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 6-(2-bromopropyl)-4-ethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-bromopropyl)-4-ethyl-1,4-benzoxazin-3-one
PubChem CID82254891
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name6-(2-bromopropyl)-4-ethyl-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(CC(C)Br)cc21
InChIInChI=1S/C13H16BrNO2/c1-3-15-11-7-10(6-9(2)14)4-5-12(11)17-8-13(15)16/h4-5,7,9H,3,6,8H2,1-2H3
InChIKeyIYKPVZYADLDEBV-UHFFFAOYSA-N
XLogP2.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.76
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

4-ethyl-6-(2-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 82255594
3-chloro-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)butanoic acid
CID 82351978
4-ethyl-6-[2-(2-methylpropylamino)ethyl]-1,4-benzoxazin-3-one
CID 82262109
4-ethyl-6-fluoro-1,4-benzoxazin-3-one
CID 59525216
4-ethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063398
5-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal
CID 82255672
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
4-[[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106971
4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338226
4-[(4-ethylphenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
CID 79782665
4,6-bis(methylaminomethyl)-1,4-benzoxazin-3-one
CID 115227034
4-methyl-6-[2-(methylamino)butyl]-1,4-benzoxazin-3-one
CID 82254613

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromopropyl)-4-ethyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-bromopropyl)-4-ethyl-1,4-benzoxazin-3-one (CID 82254891) is 6-(2-bromopropyl)-4-ethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-bromopropyl)-4-ethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-bromopropyl)-4-ethyl-1,4-benzoxazin-3-one is CCN1C(=O)COc2ccc(CC(C)Br)cc21.
What is the InChIKey of 6-(2-bromopropyl)-4-ethyl-1,4-benzoxazin-3-one?
The InChIKey is IYKPVZYADLDEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-3-15-11-7-10(6-9(2)14)4-5-12(11)17-8-13(15)16/h4-5,7,9H,3,6,8H2,1-2H3.
What are the key properties of 6-(2-bromopropyl)-4-ethyl-1,4-benzoxazin-3-one?
6-(2-bromopropyl)-4-ethyl-1,4-benzoxazin-3-one has a molecular weight of 298.18 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromopropyl)-4-ethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82254891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).