N-(2-cyano-4-ethynylphenyl)-N,2-dimethylprop-2-enamide

C14H12N2O — CID 172557170

IUPACN-(2-cyano-4-ethynylphenyl)-N,2-dimethylprop-2-enamide
SMILESC#Cc1ccc(N(C)C(=O)C(=C)C)c(C#N)c1
InChIInChI=1S/C14H12N2O/c1-5-11-6-7-13(12(8-11)9-15)16(4)14(17)10(2)3/h1,6-8H,2H2,3-4H3
InChIKeyDIMZJSBAJPVOKR-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.08
Rot. Bonds2

About N-(2-cyano-4-ethynylphenyl)-N,2-dimethylprop-2-enamide

N-(2-cyano-4-ethynylphenyl)-N,2-dimethylprop-2-enamide (PubChem CID 172557170) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is N-(2-cyano-4-ethynylphenyl)-N,2-dimethylprop-2-enamide.

Molecular Properties

Compound NameN-(2-cyano-4-ethynylphenyl)-N,2-dimethylprop-2-enamide
PubChem CID172557170
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC NameN-(2-cyano-4-ethynylphenyl)-N,2-dimethylprop-2-enamide
SMILESC#Cc1ccc(N(C)C(=O)C(=C)C)c(C#N)c1
InChIInChI=1S/C14H12N2O/c1-5-11-6-7-13(12(8-11)9-15)16(4)14(17)10(2)3/h1,6-8H,2H2,3-4H3
InChIKeyDIMZJSBAJPVOKR-UHFFFAOYSA-N
XLogP2.08
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-ethynyl-2-methylbenzonitrile
CID 130536569
N-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-N,2-dimethylprop-2-enamide
CID 154718801
N-[3-cyano-4-(dimethylamino)phenyl]-2,2,2-trifluoro-N-methylacetamide
CID 91677367
methyl 2-(2-cyano-N-methylanilino)-2-oxoacetate
CID 112617468
N-acetyl-N-(4-bromo-2-cyanophenyl)acetamide
CID 59418663
N-(2-chloro-4-cyanophenyl)-N-methylpropanamide
CID 44597129
2-(4-cyano-N-methyl-2-nitroanilino)acetic acid
CID 43517319
2-(4-cyano-N-methylanilino)-5-fluorobenzonitrile
CID 63673596
(2,4-dicyanophenyl) acetate
CID 86110508
4-ethynyl-N,N-bis(prop-1-en-2-yl)aniline
CID 143230772
1-(4-ethynyl-2-methylphenyl)ethanone
CID 21062242
methyl 4-[methyl(2-methylprop-2-enoyl)amino]benzoate
CID 25138779

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-ethynylphenyl)-N,2-dimethylprop-2-enamide?
The IUPAC name of N-(2-cyano-4-ethynylphenyl)-N,2-dimethylprop-2-enamide (CID 172557170) is N-(2-cyano-4-ethynylphenyl)-N,2-dimethylprop-2-enamide.
What is the SMILES notation for N-(2-cyano-4-ethynylphenyl)-N,2-dimethylprop-2-enamide?
The canonical SMILES for N-(2-cyano-4-ethynylphenyl)-N,2-dimethylprop-2-enamide is C#Cc1ccc(N(C)C(=O)C(=C)C)c(C#N)c1.
What is the InChIKey of N-(2-cyano-4-ethynylphenyl)-N,2-dimethylprop-2-enamide?
The InChIKey is DIMZJSBAJPVOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O/c1-5-11-6-7-13(12(8-11)9-15)16(4)14(17)10(2)3/h1,6-8H,2H2,3-4H3.
What are the key properties of N-(2-cyano-4-ethynylphenyl)-N,2-dimethylprop-2-enamide?
N-(2-cyano-4-ethynylphenyl)-N,2-dimethylprop-2-enamide has a molecular weight of 224.26 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-ethynylphenyl)-N,2-dimethylprop-2-enamide is sourced from PubChem (CID 172557170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).