2-[cyanomethyl(methyl)amino]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetonitrile

C12H15N3 — CID 90084593

IUPAC2-[cyanomethyl(methyl)amino]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetonitrile
SMILESCC1C=C(C(C#N)N(C)CC#N)C=CC1
InChIInChI=1S/C12H15N3/c1-10-4-3-5-11(8-10)12(9-14)15(2)7-6-13/h3,5,8,10,12H,4,7H2,1-2H3
InChIKeySNYSGZMJURIHSJ-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.86
Rot. Bonds3

About 2-[cyanomethyl(methyl)amino]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetonitrile

2-[cyanomethyl(methyl)amino]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetonitrile (PubChem CID 90084593) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-[cyanomethyl(methyl)amino]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl(methyl)amino]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetonitrile
PubChem CID90084593
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name2-[cyanomethyl(methyl)amino]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetonitrile
SMILESCC1C=C(C(C#N)N(C)CC#N)C=CC1
InChIInChI=1S/C12H15N3/c1-10-4-3-5-11(8-10)12(9-14)15(2)7-6-13/h3,5,8,10,12H,4,7H2,1-2H3
InChIKeySNYSGZMJURIHSJ-UHFFFAOYSA-N
XLogP1.86
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[cyanomethyl(methyl)amino]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(Dimethylamino)-6-fluorocyclohexa-2,4-diene-1-carbonitrile
CID 89370580
2-(5-fluoro-1-propan-2-yl-3,6-dihydro-2H-pyridin-3-yl)acetonitrile
CID 166157512
4-Dimethylamino-p-tolunitril
CID 129645310
2-(Dimethylamino)-3-(2-methylprop-1-enyl)butanedinitrile
CID 10654890
1,3-Dimethyl-1,2,5,6-tetrahydropyridine-2-carbonitrile
CID 12581458
5-ethyl-1-methyl-3,6-dihydro-2H-pyridine-2-carbonitrile
CID 13499504
1,4-dimethyl-3,6-dihydro-2H-pyridine-2-carbonitrile
CID 434376
1-Methyl-1,2,3,6-tetrahydropyridine-2-carbonitrile
CID 12206948
(2R)-1,4-dimethyl-3,6-dihydro-2H-pyridine-2-carbonitrile
CID 18664782
2-(1-methyl-3,6-dihydro-2H-pyridin-2-yl)acetonitrile
CID 70060274
2-[(2R)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]acetonitrile
CID 70060275
(2S)-1,4-dimethyl-3,6-dihydro-2H-pyridine-2-carbonitrile
CID 70282098

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl(methyl)amino]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetonitrile?
The IUPAC name of 2-[cyanomethyl(methyl)amino]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetonitrile (CID 90084593) is 2-[cyanomethyl(methyl)amino]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetonitrile.
What is the SMILES notation for 2-[cyanomethyl(methyl)amino]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetonitrile?
The canonical SMILES for 2-[cyanomethyl(methyl)amino]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetonitrile is CC1C=C(C(C#N)N(C)CC#N)C=CC1.
What is the InChIKey of 2-[cyanomethyl(methyl)amino]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetonitrile?
The InChIKey is SNYSGZMJURIHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c1-10-4-3-5-11(8-10)12(9-14)15(2)7-6-13/h3,5,8,10,12H,4,7H2,1-2H3.
What are the key properties of 2-[cyanomethyl(methyl)amino]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetonitrile?
2-[cyanomethyl(methyl)amino]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetonitrile has a molecular weight of 201.27 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl(methyl)amino]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetonitrile is sourced from PubChem (CID 90084593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).