N-benzyl-N-(cyanomethyl)prop-2-enamide

C12H12N2O — CID 61042063

IUPACN-benzyl-N-(cyanomethyl)prop-2-enamide
SMILESC=CC(=O)N(CC#N)Cc1ccccc1
InChIInChI=1S/C12H12N2O/c1-2-12(15)14(9-8-13)10-11-6-4-3-5-7-11/h2-7H,1,9-10H2
InChIKeyPKUNHESQOWXHHG-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.72
Rot. Bonds4

About N-benzyl-N-(cyanomethyl)prop-2-enamide

N-benzyl-N-(cyanomethyl)prop-2-enamide (PubChem CID 61042063) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is N-benzyl-N-(cyanomethyl)prop-2-enamide.

Molecular Properties

Compound NameN-benzyl-N-(cyanomethyl)prop-2-enamide
PubChem CID61042063
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC NameN-benzyl-N-(cyanomethyl)prop-2-enamide
SMILESC=CC(=O)N(CC#N)Cc1ccccc1
InChIInChI=1S/C12H12N2O/c1-2-12(15)14(9-8-13)10-11-6-4-3-5-7-11/h2-7H,1,9-10H2
InChIKeyPKUNHESQOWXHHG-UHFFFAOYSA-N
XLogP1.72
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[benzyl(cyanomethyl)amino]-4-oxobut-2-enoic acid
CID 54916537
N-benzyl-N-(cyanomethyl)furan-2-carboxamide
CID 61035761
4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid
CID 54916538
N-benzyl-N-[2-[benzyl(buta-1,3-dien-2-yl)amino]ethyl]prop-2-enamide
CID 135129741
3-[benzyl(prop-2-enoyl)amino]propanamide
CID 54875316
N-benzyl-N-(cyanomethyl)cyclopropanecarboxamide
CID 61035902
phenyl N-benzyl-N-(cyanomethyl)carbamate
CID 61357041
N-benzyl-N-pentylprop-2-enamide
CID 176825792
1-(aminomethyl)-N-benzyl-N-(cyanomethyl)cyclopropane-1-carboxamide
CID 115452974
N,N-bis(2-phenylethyl)prop-2-enamide
CID 57066259
3-amino-N-benzyl-N-(cyanomethyl)-2,2-dimethylpropanamide
CID 115426492
3-amino-N-benzyl-N-(cyanomethyl)-2-methylpropanamide
CID 55104706

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(cyanomethyl)prop-2-enamide?
The IUPAC name of N-benzyl-N-(cyanomethyl)prop-2-enamide (CID 61042063) is N-benzyl-N-(cyanomethyl)prop-2-enamide.
What is the SMILES notation for N-benzyl-N-(cyanomethyl)prop-2-enamide?
The canonical SMILES for N-benzyl-N-(cyanomethyl)prop-2-enamide is C=CC(=O)N(CC#N)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(cyanomethyl)prop-2-enamide?
The InChIKey is PKUNHESQOWXHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-2-12(15)14(9-8-13)10-11-6-4-3-5-7-11/h2-7H,1,9-10H2.
What are the key properties of N-benzyl-N-(cyanomethyl)prop-2-enamide?
N-benzyl-N-(cyanomethyl)prop-2-enamide has a molecular weight of 200.24 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(cyanomethyl)prop-2-enamide is sourced from PubChem (CID 61042063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).