4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile

C12H10N2O3 — CID 116862125

IUPAC4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile
SMILESCn1c(=O)oc2cc(C(=O)CCC#N)ccc21
InChIInChI=1S/C12H10N2O3/c1-14-9-5-4-8(10(15)3-2-6-13)7-11(9)17-12(14)16/h4-5,7H,2-3H2,1H3
InChIKeyWELYDIBAHFQAHC-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.62
Rot. Bonds3

About 4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile

4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile (PubChem CID 116862125) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile
PubChem CID116862125
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile
SMILESCn1c(=O)oc2cc(C(=O)CCC#N)ccc21
InChIInChI=1S/C12H10N2O3/c1-14-9-5-4-8(10(15)3-2-6-13)7-11(9)17-12(14)16/h4-5,7H,2-3H2,1H3
InChIKeyWELYDIBAHFQAHC-UHFFFAOYSA-N
XLogP1.62
TPSA76.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-hexanoyl-3-methyl-1,3-benzoxazol-2-one
CID 55053743
6-(4-aminobutanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 82341275
3-methyl-6-[2-(methylamino)acetyl]-1,3-benzoxazol-2-one
CID 13038876
3-methyl-6-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3-benzoxazol-2-one
CID 103206653
2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
CID 15644560
3-methyl-2-oxo-1,3-benzoxazole-6-carbohydrazide
CID 116843326
4-(1,2-dimethylbenzimidazol-5-yl)-4-oxobutanenitrile
CID 116862122
3-methyl-6-(2-pyrimidin-2-ylacetyl)-1,3-benzoxazol-2-one
CID 116833080
6-[2-(3-chlorophenyl)acetyl]-3-methyl-1,3-benzoxazol-2-one
CID 62504770
4-[(Z)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)but-2-en-2-yl]benzonitrile
CID 144997089
methyl 3-methyl-2-oxo-1,3-benzoxazole-6-carboxylate
CID 15122885
6-(2,2-dimethylpropanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275157

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile?
The IUPAC name of 4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile (CID 116862125) is 4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile.
What is the SMILES notation for 4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile?
The canonical SMILES for 4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile is Cn1c(=O)oc2cc(C(=O)CCC#N)ccc21.
What is the InChIKey of 4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile?
The InChIKey is WELYDIBAHFQAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-14-9-5-4-8(10(15)3-2-6-13)7-11(9)17-12(14)16/h4-5,7H,2-3H2,1H3.
What are the key properties of 4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile?
4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile has a molecular weight of 230.22 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile is sourced from PubChem (CID 116862125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).