4-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]-3-oxobutanenitrile

C13H13N3O3 — CID 117038503

IUPAC4-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]-3-oxobutanenitrile
SMILESCN(CC(=O)CC#N)Cc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C13H13N3O3/c1-16(8-10(17)4-5-14)7-9-2-3-12-11(6-9)15-13(18)19-12/h2-3,6H,4,7-8H2,1H3,(H,15,18)
InChIKeyLUHLWJDMKCRWGE-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.04
Rot. Bonds5

About 4-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]-3-oxobutanenitrile

4-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]-3-oxobutanenitrile (PubChem CID 117038503) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 4-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]-3-oxobutanenitrile.

Molecular Properties

Compound Name4-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]-3-oxobutanenitrile
PubChem CID117038503
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name4-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]-3-oxobutanenitrile
SMILESCN(CC(=O)CC#N)Cc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C13H13N3O3/c1-16(8-10(17)4-5-14)7-9-2-3-12-11(6-9)15-13(18)19-12/h2-3,6H,4,7-8H2,1H3,(H,15,18)
InChIKeyLUHLWJDMKCRWGE-UHFFFAOYSA-N
XLogP1.04
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyano-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]acetamide
CID 115173219
2-methyl-3-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]propanoic acid
CID 115219509
N-methyl-2-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]propanamide
CID 115175819
2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]amino]acetamide
CID 115260032
4-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]amino]butanenitrile
CID 115232069
4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-3-oxobutanenitrile
CID 117038442
4-[methyl-[(4-propylphenyl)methyl]amino]-3-oxobutanenitrile
CID 117038455
5-[[(4-amino-2-methylbutyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one
CID 115202696
6-[[methyl(3-oxobutyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115235843
5-[[(4-hydroxy-2-methylbutan-2-yl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one
CID 115134173
N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)-N-phenylacetamide
CID 110774013
5-(aminomethyl)-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile;hydrochloride
CID 160894991

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]-3-oxobutanenitrile?
The IUPAC name of 4-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]-3-oxobutanenitrile (CID 117038503) is 4-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]-3-oxobutanenitrile.
What is the SMILES notation for 4-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]-3-oxobutanenitrile?
The canonical SMILES for 4-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]-3-oxobutanenitrile is CN(CC(=O)CC#N)Cc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 4-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]-3-oxobutanenitrile?
The InChIKey is LUHLWJDMKCRWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-16(8-10(17)4-5-14)7-9-2-3-12-11(6-9)15-13(18)19-12/h2-3,6H,4,7-8H2,1H3,(H,15,18).
What are the key properties of 4-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]-3-oxobutanenitrile?
4-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]-3-oxobutanenitrile has a molecular weight of 259.26 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]-3-oxobutanenitrile is sourced from PubChem (CID 117038503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).