2-(2-cyanoprop-1-enyl)-5-methylhexa-2,4-dienedioic acid

C11H11NO4 — CID 89396921

IUPAC2-(2-cyanoprop-1-enyl)-5-methylhexa-2,4-dienedioic acid
SMILESCC(C#N)=CC(=CC=C(C)C(=O)O)C(=O)O
InChIInChI=1S/C11H11NO4/c1-7(6-12)5-9(11(15)16)4-3-8(2)10(13)14/h3-5H,1-2H3,(H,13,14)(H,15,16)
InChIKeyGBWXJPXFNQYSEI-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.50
Rot. Bonds4

About 2-(2-cyanoprop-1-enyl)-5-methylhexa-2,4-dienedioic acid

2-(2-cyanoprop-1-enyl)-5-methylhexa-2,4-dienedioic acid (PubChem CID 89396921) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 2-(2-cyanoprop-1-enyl)-5-methylhexa-2,4-dienedioic acid.

Molecular Properties

Compound Name2-(2-cyanoprop-1-enyl)-5-methylhexa-2,4-dienedioic acid
PubChem CID89396921
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name2-(2-cyanoprop-1-enyl)-5-methylhexa-2,4-dienedioic acid
SMILESCC(C#N)=CC(=CC=C(C)C(=O)O)C(=O)O
InChIInChI=1S/C11H11NO4/c1-7(6-12)5-9(11(15)16)4-3-8(2)10(13)14/h3-5H,1-2H3,(H,13,14)(H,15,16)
InChIKeyGBWXJPXFNQYSEI-UHFFFAOYSA-N
XLogP1.50
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methyl-4-oxopent-2-enenitrile
CID 143018586
(2E)-2,5-dimethylhexa-2,4-dienoic acid
CID 18632121
(2E,4E)-5-ethenyl-2,6-dimethylhepta-2,4,6-trienoic acid
CID 144874397
(2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienoic acid
CID 134400268
5-cyano-3-methyl-2-methylidenehex-4-enoic acid
CID 57182146
(2E,4E)-5-hydroxy-2-methylhexa-2,4-dienenitrile
CID 167184746
(2Z,4Z)-2,5-dimethyl-6-oxohepta-2,4-dienoic acid;(2Z,4Z)-6-oxohepta-2,4-dienoic acid;(2E,4E)-6-oxohepta-2,4-dienoic acid
CID 158800502
ethyl (E)-3-cyanobut-2-enoate
CID 5355913
(2E,4Z,7Z)-6-ethylidene-2,5-dimethylnona-2,4,7-trienenitrile
CID 173281041
4-(3-hydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid
CID 174326174
3-[5-(2-cyanoprop-1-enyl)-3-ethenyl-2-methylphenyl]-2-methylprop-2-enoic acid
CID 70453867
acetic acid;carbonocyanidic acid;hydrate
CID 173278847

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoprop-1-enyl)-5-methylhexa-2,4-dienedioic acid?
The IUPAC name of 2-(2-cyanoprop-1-enyl)-5-methylhexa-2,4-dienedioic acid (CID 89396921) is 2-(2-cyanoprop-1-enyl)-5-methylhexa-2,4-dienedioic acid.
What is the SMILES notation for 2-(2-cyanoprop-1-enyl)-5-methylhexa-2,4-dienedioic acid?
The canonical SMILES for 2-(2-cyanoprop-1-enyl)-5-methylhexa-2,4-dienedioic acid is CC(C#N)=CC(=CC=C(C)C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-cyanoprop-1-enyl)-5-methylhexa-2,4-dienedioic acid?
The InChIKey is GBWXJPXFNQYSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-7(6-12)5-9(11(15)16)4-3-8(2)10(13)14/h3-5H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(2-cyanoprop-1-enyl)-5-methylhexa-2,4-dienedioic acid?
2-(2-cyanoprop-1-enyl)-5-methylhexa-2,4-dienedioic acid has a molecular weight of 221.21 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoprop-1-enyl)-5-methylhexa-2,4-dienedioic acid is sourced from PubChem (CID 89396921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).