N-(2-cyanoethyl)-N-(hydroxymethyl)-2-methylprop-2-enamide

C8H12N2O2 — CID 15685480

IUPACN-(2-cyanoethyl)-N-(hydroxymethyl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N(CO)CCC#N
InChIInChI=1S/C8H12N2O2/c1-7(2)8(12)10(6-11)5-3-4-9/h11H,1,3,5-6H2,2H3
InChIKeyWSPPGHMNOATYJL-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.25
Rot. Bonds4

About N-(2-cyanoethyl)-N-(hydroxymethyl)-2-methylprop-2-enamide

N-(2-cyanoethyl)-N-(hydroxymethyl)-2-methylprop-2-enamide (PubChem CID 15685480) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(hydroxymethyl)-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(hydroxymethyl)-2-methylprop-2-enamide
PubChem CID15685480
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC NameN-(2-cyanoethyl)-N-(hydroxymethyl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N(CO)CCC#N
InChIInChI=1S/C8H12N2O2/c1-7(2)8(12)10(6-11)5-3-4-9/h11H,1,3,5-6H2,2H3
InChIKeyWSPPGHMNOATYJL-UHFFFAOYSA-N
XLogP0.25
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(hydroxymethyl)-2-methylprop-2-enamide?
The IUPAC name of N-(2-cyanoethyl)-N-(hydroxymethyl)-2-methylprop-2-enamide (CID 15685480) is N-(2-cyanoethyl)-N-(hydroxymethyl)-2-methylprop-2-enamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(hydroxymethyl)-2-methylprop-2-enamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(hydroxymethyl)-2-methylprop-2-enamide is C=C(C)C(=O)N(CO)CCC#N.
What is the InChIKey of N-(2-cyanoethyl)-N-(hydroxymethyl)-2-methylprop-2-enamide?
The InChIKey is WSPPGHMNOATYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-7(2)8(12)10(6-11)5-3-4-9/h11H,1,3,5-6H2,2H3.
What are the key properties of N-(2-cyanoethyl)-N-(hydroxymethyl)-2-methylprop-2-enamide?
N-(2-cyanoethyl)-N-(hydroxymethyl)-2-methylprop-2-enamide has a molecular weight of 168.20 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(hydroxymethyl)-2-methylprop-2-enamide is sourced from PubChem (CID 15685480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).