N-(cyanomethyl)-3-methylbutanamide

C7H12N2O — CID 4630751

IUPACN-(cyanomethyl)-3-methylbutanamide
SMILESCC(C)CC(=O)NCC#N
InChIInChI=1S/C7H12N2O/c1-6(2)5-7(10)9-4-3-8/h6H,4-5H2,1-2H3,(H,9,10)
InChIKeyIJLVZJUMKQYMME-UHFFFAOYSA-N
MW140.19 g/mol
LogP0.67
Rot. Bonds3

About N-(cyanomethyl)-3-methylbutanamide

N-(cyanomethyl)-3-methylbutanamide (PubChem CID 4630751) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is N-(cyanomethyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-methylbutanamide
PubChem CID4630751
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC NameN-(cyanomethyl)-3-methylbutanamide
SMILESCC(C)CC(=O)NCC#N
InChIInChI=1S/C7H12N2O/c1-6(2)5-7(10)9-4-3-8/h6H,4-5H2,1-2H3,(H,9,10)
InChIKeyIJLVZJUMKQYMME-UHFFFAOYSA-N
XLogP0.67
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-methylbutanamide?
The IUPAC name of N-(cyanomethyl)-3-methylbutanamide (CID 4630751) is N-(cyanomethyl)-3-methylbutanamide.
What is the SMILES notation for N-(cyanomethyl)-3-methylbutanamide?
The canonical SMILES for N-(cyanomethyl)-3-methylbutanamide is CC(C)CC(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-3-methylbutanamide?
The InChIKey is IJLVZJUMKQYMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c1-6(2)5-7(10)9-4-3-8/h6H,4-5H2,1-2H3,(H,9,10).
What are the key properties of N-(cyanomethyl)-3-methylbutanamide?
N-(cyanomethyl)-3-methylbutanamide has a molecular weight of 140.19 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-methylbutanamide is sourced from PubChem (CID 4630751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).