3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile

C12H12N2O2 — CID 4524694

IUPAC3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
SMILESCc1ccc2c(c1)N(CCC#N)C(=O)CO2
InChIInChI=1S/C12H12N2O2/c1-9-3-4-11-10(7-9)14(6-2-5-13)12(15)8-16-11/h3-4,7H,2,6,8H2,1H3
InChIKeySZEGFLHUNYLAOJ-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.63
Rot. Bonds2

About 3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile

3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile (PubChem CID 4524694) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
PubChem CID4524694
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
SMILESCc1ccc2c(c1)N(CCC#N)C(=O)CO2
InChIInChI=1S/C12H12N2O2/c1-9-3-4-11-10(7-9)14(6-2-5-13)12(15)8-16-11/h3-4,7H,2,6,8H2,1H3
InChIKeySZEGFLHUNYLAOJ-UHFFFAOYSA-N
XLogP1.63
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
The IUPAC name of 3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile (CID 4524694) is 3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile.
What is the SMILES notation for 3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
The canonical SMILES for 3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile is Cc1ccc2c(c1)N(CCC#N)C(=O)CO2.
What is the InChIKey of 3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
The InChIKey is SZEGFLHUNYLAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-9-3-4-11-10(7-9)14(6-2-5-13)12(15)8-16-11/h3-4,7H,2,6,8H2,1H3.
What are the key properties of 3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile has a molecular weight of 216.24 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile is sourced from PubChem (CID 4524694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).