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'}

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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).