2-[cyanomethyl-[2-(2-methylphenyl)-2-oxoethyl]amino]acetonitrile

C13H13N3O — CID 62051343

IUPAC2-[cyanomethyl-[2-(2-methylphenyl)-2-oxoethyl]amino]acetonitrile
SMILESCc1ccccc1C(=O)CN(CC#N)CC#N
InChIInChI=1S/C13H13N3O/c1-11-4-2-3-5-12(11)13(17)10-16(8-6-14)9-7-15/h2-5H,8-10H2,1H3
InChIKeyCVSQGJQLMJZUQS-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.53
Rot. Bonds5

About 2-[cyanomethyl-[2-(2-methylphenyl)-2-oxoethyl]amino]acetonitrile

2-[cyanomethyl-[2-(2-methylphenyl)-2-oxoethyl]amino]acetonitrile (PubChem CID 62051343) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-[cyanomethyl-[2-(2-methylphenyl)-2-oxoethyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-[2-(2-methylphenyl)-2-oxoethyl]amino]acetonitrile
PubChem CID62051343
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name2-[cyanomethyl-[2-(2-methylphenyl)-2-oxoethyl]amino]acetonitrile
SMILESCc1ccccc1C(=O)CN(CC#N)CC#N
InChIInChI=1S/C13H13N3O/c1-11-4-2-3-5-12(11)13(17)10-16(8-6-14)9-7-15/h2-5H,8-10H2,1H3
InChIKeyCVSQGJQLMJZUQS-UHFFFAOYSA-N
XLogP1.53
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]propanenitrile
CID 62052130
2-(dimethylamino)-1-(2-methylphenyl)ethanone;hydrochloride
CID 178200159
N-methyl-2-[[2-(2-methylphenyl)-2-oxoethyl]-propylamino]acetamide
CID 62036541
N-(cyanomethyl)-2-methyl-N-phenylbenzamide
CID 82131459
1-(2-methylphenyl)-2-[methyl(propan-2-yl)amino]ethanone
CID 43794597
2-[[2-(2-methylphenyl)-2-oxoethyl]-(2-methylpropyl)amino]acetamide
CID 62035855
3-[ethyl-[2-(2-fluorophenyl)-2-oxoethyl]amino]propanenitrile
CID 62035714
2-[ethyl(propan-2-yl)amino]-1-(2-methylphenyl)ethanone
CID 43795126
3-[[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]methyl]benzonitrile
CID 62981347
1,2-bis(2-methylphenyl)ethanone
CID 11345119
1-(2-methylphenyl)-2-methylsulfanylethanone
CID 14815227
3-(2-methylphenyl)-3-oxopropanal
CID 15648082

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[2-(2-methylphenyl)-2-oxoethyl]amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-[2-(2-methylphenyl)-2-oxoethyl]amino]acetonitrile (CID 62051343) is 2-[cyanomethyl-[2-(2-methylphenyl)-2-oxoethyl]amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-[2-(2-methylphenyl)-2-oxoethyl]amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-[2-(2-methylphenyl)-2-oxoethyl]amino]acetonitrile is Cc1ccccc1C(=O)CN(CC#N)CC#N.
What is the InChIKey of 2-[cyanomethyl-[2-(2-methylphenyl)-2-oxoethyl]amino]acetonitrile?
The InChIKey is CVSQGJQLMJZUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-11-4-2-3-5-12(11)13(17)10-16(8-6-14)9-7-15/h2-5H,8-10H2,1H3.
What are the key properties of 2-[cyanomethyl-[2-(2-methylphenyl)-2-oxoethyl]amino]acetonitrile?
2-[cyanomethyl-[2-(2-methylphenyl)-2-oxoethyl]amino]acetonitrile has a molecular weight of 227.27 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[2-(2-methylphenyl)-2-oxoethyl]amino]acetonitrile is sourced from PubChem (CID 62051343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).