2-cyano-3-(2,4-diacetamidophenyl)prop-2-enoic acid

C14H13N3O4 — CID 54059174

IUPAC2-cyano-3-(2,4-diacetamidophenyl)prop-2-enoic acid
SMILESCC(=O)Nc1ccc(C=C(C#N)C(=O)O)c(NC(C)=O)c1
InChIInChI=1S/C14H13N3O4/c1-8(18)16-12-4-3-10(5-11(7-15)14(20)21)13(6-12)17-9(2)19/h3-6H,1-2H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyLYKWRLGCUKSFJG-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.59
Rot. Bonds4

About 2-cyano-3-(2,4-diacetamidophenyl)prop-2-enoic acid

2-cyano-3-(2,4-diacetamidophenyl)prop-2-enoic acid (PubChem CID 54059174) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-cyano-3-(2,4-diacetamidophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-(2,4-diacetamidophenyl)prop-2-enoic acid
PubChem CID54059174
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name2-cyano-3-(2,4-diacetamidophenyl)prop-2-enoic acid
SMILESCC(=O)Nc1ccc(C=C(C#N)C(=O)O)c(NC(C)=O)c1
InChIInChI=1S/C14H13N3O4/c1-8(18)16-12-4-3-10(5-11(7-15)14(20)21)13(6-12)17-9(2)19/h3-6H,1-2H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyLYKWRLGCUKSFJG-UHFFFAOYSA-N
XLogP1.59
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2,4-bis(butanoylamino)phenyl]-2-cyanoprop-2-enoic acid
CID 54105226
(E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
CID 131498816
2-cyano-3-(2,3,4-trichlorophenyl)prop-2-enoic acid
CID 78054740
(Z)-2-cyano-3-(4-fluoro-2-methylphenyl)prop-2-enoic acid
CID 62124702
(E)-2-cyano-3-[2-methoxy-4-(prop-2-ynylamino)phenyl]prop-2-enoic acid
CID 126604142
(E)-N-(4-acetamidophenyl)-3-(2-bromophenyl)-2-cyanoprop-2-enamide
CID 6220064
(Z)-3-(4-acetamidoanilino)-N-(3-acetylphenyl)-2-cyanoprop-2-enamide
CID 108856600
2-cyano-5-(2,4-diformamidophenyl)penta-2,4-dienoic acid
CID 54053428
(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid
CID 43312521
3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108818291
2-cyano-7-(2,4-diformamidophenyl)hepta-2,4,6-trienoic acid
CID 54407635
N-(3,4-dicyanophenyl)acetamide
CID 12938829

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2,4-diacetamidophenyl)prop-2-enoic acid?
The IUPAC name of 2-cyano-3-(2,4-diacetamidophenyl)prop-2-enoic acid (CID 54059174) is 2-cyano-3-(2,4-diacetamidophenyl)prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-(2,4-diacetamidophenyl)prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-(2,4-diacetamidophenyl)prop-2-enoic acid is CC(=O)Nc1ccc(C=C(C#N)C(=O)O)c(NC(C)=O)c1.
What is the InChIKey of 2-cyano-3-(2,4-diacetamidophenyl)prop-2-enoic acid?
The InChIKey is LYKWRLGCUKSFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-8(18)16-12-4-3-10(5-11(7-15)14(20)21)13(6-12)17-9(2)19/h3-6H,1-2H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 2-cyano-3-(2,4-diacetamidophenyl)prop-2-enoic acid?
2-cyano-3-(2,4-diacetamidophenyl)prop-2-enoic acid has a molecular weight of 287.28 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2,4-diacetamidophenyl)prop-2-enoic acid is sourced from PubChem (CID 54059174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).