2-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)propanenitrile

C12H12N2O2 — CID 84784648

IUPAC2-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)propanenitrile
SMILESCC1Oc2cc(C(C)C#N)ccc2NC1=O
InChIInChI=1S/C12H12N2O2/c1-7(6-13)9-3-4-10-11(5-9)16-8(2)12(15)14-10/h3-5,7-8H,1-2H3,(H,14,15)
InChIKeyLOSNHFBOBGYKEZ-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.03
Rot. Bonds1

About 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)propanenitrile

2-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)propanenitrile (PubChem CID 84784648) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)propanenitrile.

Molecular Properties

Compound Name2-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)propanenitrile
PubChem CID84784648
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)propanenitrile
SMILESCC1Oc2cc(C(C)C#N)ccc2NC1=O
InChIInChI=1S/C12H12N2O2/c1-7(6-13)9-3-4-10-11(5-9)16-8(2)12(15)14-10/h3-5,7-8H,1-2H3,(H,14,15)
InChIKeyLOSNHFBOBGYKEZ-UHFFFAOYSA-N
XLogP2.03
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116940419
3-(dimethylamino)-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116909945
methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyanamide
CID 117043226
3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
CID 82485901
6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116909591
(2R)-2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 124853126
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile
CID 82469609
6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623043
6-[(1R)-1-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82758141
2-methyl-2-[methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile
CID 115129171
6-(1,2-diamino-2-methylpropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116932657
2-(3,3-dimethyl-2-oxo-1,4-dihydroquinoxalin-6-yl)propanenitrile
CID 84792828

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)propanenitrile?
The IUPAC name of 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)propanenitrile (CID 84784648) is 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)propanenitrile.
What is the SMILES notation for 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)propanenitrile?
The canonical SMILES for 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)propanenitrile is CC1Oc2cc(C(C)C#N)ccc2NC1=O.
What is the InChIKey of 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)propanenitrile?
The InChIKey is LOSNHFBOBGYKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-7(6-13)9-3-4-10-11(5-9)16-8(2)12(15)14-10/h3-5,7-8H,1-2H3,(H,14,15).
What are the key properties of 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)propanenitrile?
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)propanenitrile has a molecular weight of 216.24 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)propanenitrile is sourced from PubChem (CID 84784648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).