5-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpentanenitrile

C15H17BrN2O2 — CID 65257426

IUPAC5-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCN1C(=O)COc2ccc(Br)cc21
InChIInChI=1S/C15H17BrN2O2/c1-15(2,10-17)6-3-7-18-12-8-11(16)4-5-13(12)20-9-14(18)19/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyVZWZIYBDEFKZSD-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.50
Rot. Bonds4

About 5-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpentanenitrile

5-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpentanenitrile (PubChem CID 65257426) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 5-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpentanenitrile
PubChem CID65257426
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name5-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCN1C(=O)COc2ccc(Br)cc21
InChIInChI=1S/C15H17BrN2O2/c1-15(2,10-17)6-3-7-18-12-8-11(16)4-5-13(12)20-9-14(18)19/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyVZWZIYBDEFKZSD-UHFFFAOYSA-N
XLogP3.50
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile
CID 43153008
6-bromo-4-propyl-1,4-benzoxazin-3-one
CID 70699818
6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
CID 23148519
5-(5-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylpentanenitrile
CID 65255661
3-[6-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanenitrile
CID 115234043
2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde
CID 62024846
5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile
CID 54965942
6-bromo-4-(3-pyrrolidin-2-ylpropyl)-1,4-benzoxazin-3-one
CID 62478178
6-(methylaminomethyl)-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one
CID 115197922
4-benzyl-6-bromo-1,4-benzoxazin-3-one
CID 68733662
4-(3-hydroxypropyl)-6-(methylaminomethyl)-1,4-benzoxazin-3-one
CID 115216942
6-bromo-4-(2,2-diethoxyethyl)-1,4-benzoxazin-3-one
CID 63628396

Frequently Asked Questions

What is the IUPAC name of 5-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpentanenitrile (CID 65257426) is 5-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCN1C(=O)COc2ccc(Br)cc21.
What is the InChIKey of 5-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpentanenitrile?
The InChIKey is VZWZIYBDEFKZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-15(2,10-17)6-3-7-18-12-8-11(16)4-5-13(12)20-9-14(18)19/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 5-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpentanenitrile?
5-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpentanenitrile has a molecular weight of 337.22 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65257426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).