N-(2-cyano-1-benzofuran-3-yl)-2-methylpropanamide

C13H12N2O2 — CID 176860593

IUPACN-(2-cyano-1-benzofuran-3-yl)-2-methylpropanamide
SMILESCC(C)C(=O)Nc1c(C#N)oc2ccccc12
InChIInChI=1S/C13H12N2O2/c1-8(2)13(16)15-12-9-5-3-4-6-10(9)17-11(12)7-14/h3-6,8H,1-2H3,(H,15,16)
InChIKeyVNBVKYVWIJPHBF-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.90
Rot. Bonds2

About N-(2-cyano-1-benzofuran-3-yl)-2-methylpropanamide

N-(2-cyano-1-benzofuran-3-yl)-2-methylpropanamide (PubChem CID 176860593) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is N-(2-cyano-1-benzofuran-3-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(2-cyano-1-benzofuran-3-yl)-2-methylpropanamide
PubChem CID176860593
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC NameN-(2-cyano-1-benzofuran-3-yl)-2-methylpropanamide
SMILESCC(C)C(=O)Nc1c(C#N)oc2ccccc12
InChIInChI=1S/C13H12N2O2/c1-8(2)13(16)15-12-9-5-3-4-6-10(9)17-11(12)7-14/h3-6,8H,1-2H3,(H,15,16)
InChIKeyVNBVKYVWIJPHBF-UHFFFAOYSA-N
XLogP2.90
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate
CID 16524650
N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-methylpropanamide
CID 4067766
N-(2-cyano-1-benzofuran-3-yl)-2-(2-fluorophenoxy)acetamide
CID 7560760
2-methyl-N-[2-(4-methylpiperidine-1-carbonyl)-1-benzofuran-3-yl]propanamide
CID 20926300
3-[(2-cyano-3-oxobutanoyl)amino]-1-benzofuran-2-carboxylic acid
CID 91337367
3-[[4-(2-methylpropanoylamino)benzoyl]amino]-1-benzofuran-2-carboxamide
CID 167790473
N-[2-(6,7-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2-methylpropanamide
CID 8016023
[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 2-(benzylcarbamoylamino)acetate
CID 16576111
N-[2-(5-methoxy-7-methyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2-methylpropanamide
CID 155137912
[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 18225189
3-[[(E)-2-cyano-3-hydroxybut-2-enoyl]amino]-1-benzofuran-2-carboxylic acid
CID 69068149
N-(dibenzofuran-3-ylcarbamothioyl)-2-methylpropanamide
CID 17099643

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-1-benzofuran-3-yl)-2-methylpropanamide?
The IUPAC name of N-(2-cyano-1-benzofuran-3-yl)-2-methylpropanamide (CID 176860593) is N-(2-cyano-1-benzofuran-3-yl)-2-methylpropanamide.
What is the SMILES notation for N-(2-cyano-1-benzofuran-3-yl)-2-methylpropanamide?
The canonical SMILES for N-(2-cyano-1-benzofuran-3-yl)-2-methylpropanamide is CC(C)C(=O)Nc1c(C#N)oc2ccccc12.
What is the InChIKey of N-(2-cyano-1-benzofuran-3-yl)-2-methylpropanamide?
The InChIKey is VNBVKYVWIJPHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-8(2)13(16)15-12-9-5-3-4-6-10(9)17-11(12)7-14/h3-6,8H,1-2H3,(H,15,16).
What are the key properties of N-(2-cyano-1-benzofuran-3-yl)-2-methylpropanamide?
N-(2-cyano-1-benzofuran-3-yl)-2-methylpropanamide has a molecular weight of 228.25 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-1-benzofuran-3-yl)-2-methylpropanamide is sourced from PubChem (CID 176860593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).