3-methyl-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanenitrile

C13H14N2O2 — CID 116931741

IUPAC3-methyl-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanenitrile
SMILESCC(C)C(C#N)Cc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C13H14N2O2/c1-8(2)10(7-14)5-9-3-4-12-11(6-9)15-13(16)17-12/h3-4,6,8,10H,5H2,1-2H3,(H,15,16)
InChIKeyMSGIISXCXMCEBX-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.46
Rot. Bonds3

About 3-methyl-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanenitrile

3-methyl-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanenitrile (PubChem CID 116931741) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-methyl-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanenitrile
PubChem CID116931741
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-methyl-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanenitrile
SMILESCC(C)C(C#N)Cc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C13H14N2O2/c1-8(2)10(7-14)5-9-3-4-12-11(6-9)15-13(16)17-12/h3-4,6,8,10H,5H2,1-2H3,(H,15,16)
InChIKeyMSGIISXCXMCEBX-UHFFFAOYSA-N
XLogP2.46
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;5-(2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 143679953
3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]butanenitrile
CID 116931742
2-amino-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoic acid;hydrochloride
CID 70618768
4-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]amino]butanenitrile
CID 115232069
5-(aminomethyl)-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile;hydrochloride
CID 160894991
2-cyano-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]acetamide
CID 115173219
2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanenitrile
CID 115130200
5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one
CID 116932358
2-[[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]amino]propanenitrile
CID 115130684
2-[amino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile
CID 116946233
6-[2-(aminomethyl)-3-methylbutyl]-3H-1,3-benzoxazol-2-one
CID 116931128
4-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]-3-oxobutanenitrile
CID 117038503

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanenitrile?
The IUPAC name of 3-methyl-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanenitrile (CID 116931741) is 3-methyl-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanenitrile?
The canonical SMILES for 3-methyl-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanenitrile is CC(C)C(C#N)Cc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 3-methyl-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanenitrile?
The InChIKey is MSGIISXCXMCEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-8(2)10(7-14)5-9-3-4-12-11(6-9)15-13(16)17-12/h3-4,6,8,10H,5H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanenitrile?
3-methyl-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanenitrile has a molecular weight of 230.27 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanenitrile is sourced from PubChem (CID 116931741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).