5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid

C13H14N2O3 — CID 55155791

IUPAC5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1ccccc1C#N
InChIInChI=1S/C13H14N2O3/c1-9(7-13(17)18)6-12(16)15-11-5-3-2-4-10(11)8-14/h2-5,9H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyDIMISFDDUBMGRR-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.00
Rot. Bonds5

About 5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid

5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid (PubChem CID 55155791) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid
PubChem CID55155791
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1ccccc1C#N
InChIInChI=1S/C13H14N2O3/c1-9(7-13(17)18)6-12(16)15-11-5-3-2-4-10(11)8-14/h2-5,9H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyDIMISFDDUBMGRR-UHFFFAOYSA-N
XLogP2.00
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid
CID 62826763
(2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid
CID 83194298
3-(4-aminophenyl)-N-(2-cyanophenyl)butanamide
CID 104502015
(2S)-4-(2-cyanoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7592403
N-(2-cyanophenyl)-2-propan-2-ylsulfonylacetamide
CID 63172628
N-(2-cyanophenyl)-2-(methylamino)acetamide
CID 24697085
N-(2-cyanophenyl)-2-[(1S)-1-phenylethyl]sulfanylacetamide
CID 7937569
[2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7266075
N-(2-cyanophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 113244452
3-methyl-5-oxo-5-(2-sulfamoylanilino)pentanoic acid
CID 62964751
N-(2-cyanophenyl)-2-(2-hydroxyphenyl)acetamide
CID 80740419
N-(2-cyanophenyl)-3-hydroxypropanamide
CID 43165059

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid (CID 55155791) is 5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)Nc1ccccc1C#N.
What is the InChIKey of 5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid?
The InChIKey is DIMISFDDUBMGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9(7-13(17)18)6-12(16)15-11-5-3-2-4-10(11)8-14/h2-5,9H,6-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid?
5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid has a molecular weight of 246.27 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 55155791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).