2-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]butanenitrile

C13H15N3O2 — CID 115253561

IUPAC2-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]butanenitrile
SMILESCCC(C#N)CNc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C13H15N3O2/c1-3-9(7-14)8-15-10-4-5-11-12(6-10)18-13(17)16(11)2/h4-6,9,15H,3,8H2,1-2H3
InChIKeyWQDPTDOYTMMJRH-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.09
Rot. Bonds4

About 2-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]butanenitrile

2-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]butanenitrile (PubChem CID 115253561) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]butanenitrile.

Molecular Properties

Compound Name2-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]butanenitrile
PubChem CID115253561
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]butanenitrile
SMILESCCC(C#N)CNc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C13H15N3O2/c1-3-9(7-14)8-15-10-4-5-11-12(6-10)18-13(17)16(11)2/h4-6,9,15H,3,8H2,1-2H3
InChIKeyWQDPTDOYTMMJRH-UHFFFAOYSA-N
XLogP2.09
TPSA70.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]butanenitrile
CID 115231484
6-(2,3-diaminopropylamino)-3-methyl-1,3-benzoxazol-2-one
CID 115119444
6-[(4-amino-2-methylbutyl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 115202361
3-methyl-6-[3-(methylamino)propylamino]-1,3-benzoxazol-2-one
CID 115197727
3-methyl-6-(3-sulfanylpropylamino)-1,3-benzoxazol-2-one
CID 115224646
6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115243274
2-cyano-2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)propanamide
CID 115174971
2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile
CID 115129916
6-(ethylsulfamoylamino)-3-methyl-1,3-benzoxazol-2-one
CID 110608285
6-[(4-methoxyphenyl)methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 22433803
6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one
CID 62298969
6-[(1-amino-3-methylbutan-2-yl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 115137950

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]butanenitrile?
The IUPAC name of 2-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]butanenitrile (CID 115253561) is 2-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]butanenitrile.
What is the SMILES notation for 2-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]butanenitrile?
The canonical SMILES for 2-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]butanenitrile is CCC(C#N)CNc1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 2-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]butanenitrile?
The InChIKey is WQDPTDOYTMMJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-9(7-14)8-15-10-4-5-11-12(6-10)18-13(17)16(11)2/h4-6,9,15H,3,8H2,1-2H3.
What are the key properties of 2-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]butanenitrile?
2-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]butanenitrile has a molecular weight of 245.28 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]butanenitrile is sourced from PubChem (CID 115253561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).