4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile

C12H11BrN2O2 — CID 43153008

IUPAC4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile
SMILESN#CCCCN1C(=O)COc2ccc(Br)cc21
InChIInChI=1S/C12H11BrN2O2/c13-9-3-4-11-10(7-9)15(6-2-1-5-14)12(16)8-17-11/h3-4,7H,1-2,6,8H2
InChIKeyKLSFKYAUGZBKCW-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.48
Rot. Bonds3

About 4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile

4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile (PubChem CID 43153008) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile.

Molecular Properties

Compound Name4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile
PubChem CID43153008
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile
SMILESN#CCCCN1C(=O)COc2ccc(Br)cc21
InChIInChI=1S/C12H11BrN2O2/c13-9-3-4-11-10(7-9)15(6-2-1-5-14)12(16)8-17-11/h3-4,7H,1-2,6,8H2
InChIKeyKLSFKYAUGZBKCW-UHFFFAOYSA-N
XLogP2.48
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpentanenitrile
CID 65257426
5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile
CID 54965942
6-bromo-4-propyl-1,4-benzoxazin-3-one
CID 70699818
6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
CID 23148519
2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde
CID 62024846
6-bromo-4-(3-pyrrolidin-2-ylpropyl)-1,4-benzoxazin-3-one
CID 62478178
4-benzyl-6-bromo-1,4-benzoxazin-3-one
CID 68733662
6-bromo-4-(2,2-diethoxyethyl)-1,4-benzoxazin-3-one
CID 63628396
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 14402878
4-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylbutanenitrile
CID 96695195
5-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-3-carboxylic acid
CID 62269572
4-hexyl-6-methyl-1,4-benzoxazin-3-one
CID 143253505

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile?
The IUPAC name of 4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile (CID 43153008) is 4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile.
What is the SMILES notation for 4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile?
The canonical SMILES for 4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile is N#CCCCN1C(=O)COc2ccc(Br)cc21.
What is the InChIKey of 4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile?
The InChIKey is KLSFKYAUGZBKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c13-9-3-4-11-10(7-9)15(6-2-1-5-14)12(16)8-17-11/h3-4,7H,1-2,6,8H2.
What are the key properties of 4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile?
4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile has a molecular weight of 295.14 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile is sourced from PubChem (CID 43153008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).