2-cyano-N-(3-methylbut-3-enyl)acetamide

C8H12N2O — CID 131228033

IUPAC2-cyano-N-(3-methylbut-3-enyl)acetamide
SMILESC=C(C)CCNC(=O)CC#N
InChIInChI=1S/C8H12N2O/c1-7(2)4-6-10-8(11)3-5-9/h1,3-4,6H2,2H3,(H,10,11)
InChIKeyUMOAGUKGRAOYMK-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.98
Rot. Bonds4

About 2-cyano-N-(3-methylbut-3-enyl)acetamide

2-cyano-N-(3-methylbut-3-enyl)acetamide (PubChem CID 131228033) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 2-cyano-N-(3-methylbut-3-enyl)acetamide.

Molecular Properties

Compound Name2-cyano-N-(3-methylbut-3-enyl)acetamide
PubChem CID131228033
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name2-cyano-N-(3-methylbut-3-enyl)acetamide
SMILESC=C(C)CCNC(=O)CC#N
InChIInChI=1S/C8H12N2O/c1-7(2)4-6-10-8(11)3-5-9/h1,3-4,6H2,2H3,(H,10,11)
InChIKeyUMOAGUKGRAOYMK-UHFFFAOYSA-N
XLogP0.98
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-cyano-N-(3-methylbut-3-enyl)acetamide 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

N-butyl-2-cyanoprop-2-enamide
CID 9877424
N-(2-cyanoallyl)acetamide
CID 14288803
N-(2-cyanoethyl)-2-methylprop-2-enamide
CID 20040498
N-butyl-3-cyano-2-methylbut-3-enamide
CID 23452238
3-cyano-N-ethyl-2-methylbut-3-enamide
CID 23452241
N-ethyl-3-methylbut-3-enamide
CID 58850731
3-methyl-N-propan-2-ylbut-3-enamide
CID 59532905
2-methyl-N-(3-methylbut-3-enyl)propanamide
CID 59532958
N-(3-methylbut-3-enyl)acetamide
CID 59974387
N-(3-cyanopropyl)-2-methylprop-2-enamide
CID 87276008
N-ethyl-4-(2-methylprop-2-enoylamino)butanenitrilium
CID 87439693
N-butyl-4-(2-methylprop-2-enoylamino)butanenitrilium
CID 87439904

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-methylbut-3-enyl)acetamide?
The IUPAC name of 2-cyano-N-(3-methylbut-3-enyl)acetamide (CID 131228033) is 2-cyano-N-(3-methylbut-3-enyl)acetamide.
What is the SMILES notation for 2-cyano-N-(3-methylbut-3-enyl)acetamide?
The canonical SMILES for 2-cyano-N-(3-methylbut-3-enyl)acetamide is C=C(C)CCNC(=O)CC#N.
What is the InChIKey of 2-cyano-N-(3-methylbut-3-enyl)acetamide?
The InChIKey is UMOAGUKGRAOYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-7(2)4-6-10-8(11)3-5-9/h1,3-4,6H2,2H3,(H,10,11).
What are the key properties of 2-cyano-N-(3-methylbut-3-enyl)acetamide?
2-cyano-N-(3-methylbut-3-enyl)acetamide has a molecular weight of 152.20 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3-methylbut-3-enyl)acetamide is sourced from PubChem (CID 131228033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).