4-[methyl(pyridin-3-ylmethyl)amino]-3-oxobutanenitrile

C11H13N3O — CID 117038514

IUPAC4-[methyl(pyridin-3-ylmethyl)amino]-3-oxobutanenitrile
SMILESCN(CC(=O)CC#N)Cc1cccnc1
InChIInChI=1S/C11H13N3O/c1-14(9-11(15)4-5-12)8-10-3-2-6-13-7-10/h2-3,6-7H,4,8-9H2,1H3
InChIKeyCTQMURQMMOFZEO-UHFFFAOYSA-N
MW203.25 g/mol
LogP1.00
Rot. Bonds5

About 4-[methyl(pyridin-3-ylmethyl)amino]-3-oxobutanenitrile

4-[methyl(pyridin-3-ylmethyl)amino]-3-oxobutanenitrile (PubChem CID 117038514) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is 4-[methyl(pyridin-3-ylmethyl)amino]-3-oxobutanenitrile.

Molecular Properties

Compound Name4-[methyl(pyridin-3-ylmethyl)amino]-3-oxobutanenitrile
PubChem CID117038514
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Name4-[methyl(pyridin-3-ylmethyl)amino]-3-oxobutanenitrile
SMILESCN(CC(=O)CC#N)Cc1cccnc1
InChIInChI=1S/C11H13N3O/c1-14(9-11(15)4-5-12)8-10-3-2-6-13-7-10/h2-3,6-7H,4,8-9H2,1H3
InChIKeyCTQMURQMMOFZEO-UHFFFAOYSA-N
XLogP1.00
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
CID 43401677
1-(2-fluorophenyl)-3-[methyl(pyridin-3-ylmethyl)amino]propan-2-one
CID 62052978
1-(3-methoxyphenyl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 60650680
4-[methyl-[(4-propylphenyl)methyl]amino]-3-oxobutanenitrile
CID 117038455
4-cyano-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 43397555
trifluoro-[3-[methyl(pyridin-3-ylmethyl)amino]prop-1-en-2-yl]boranuide
CID 106745744
4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-3-oxobutanenitrile
CID 117038442
methyl (2S)-2-methyl-3-[methyl(pyridin-3-ylmethyl)amino]propanoate
CID 93035101
sodium;hydride;5-[methyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 173402275
N-(2-aminophenyl)-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
CID 43563126
2,2-dimethyl-3-[methyl(pyridin-3-ylmethyl)amino]-1-phenylpropan-1-one
CID 63196149
1-(4-fluorophenyl)-4-[methyl(pyridin-3-ylmethyl)amino]butan-1-one
CID 60692668

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(pyridin-3-ylmethyl)amino]-3-oxobutanenitrile?
The IUPAC name of 4-[methyl(pyridin-3-ylmethyl)amino]-3-oxobutanenitrile (CID 117038514) is 4-[methyl(pyridin-3-ylmethyl)amino]-3-oxobutanenitrile.
What is the SMILES notation for 4-[methyl(pyridin-3-ylmethyl)amino]-3-oxobutanenitrile?
The canonical SMILES for 4-[methyl(pyridin-3-ylmethyl)amino]-3-oxobutanenitrile is CN(CC(=O)CC#N)Cc1cccnc1.
What is the InChIKey of 4-[methyl(pyridin-3-ylmethyl)amino]-3-oxobutanenitrile?
The InChIKey is CTQMURQMMOFZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-14(9-11(15)4-5-12)8-10-3-2-6-13-7-10/h2-3,6-7H,4,8-9H2,1H3.
What are the key properties of 4-[methyl(pyridin-3-ylmethyl)amino]-3-oxobutanenitrile?
4-[methyl(pyridin-3-ylmethyl)amino]-3-oxobutanenitrile has a molecular weight of 203.25 g/mol, XLogP of 1.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(pyridin-3-ylmethyl)amino]-3-oxobutanenitrile is sourced from PubChem (CID 117038514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).