(2E,4E,6E)-2-cyano-7-(1-methylpyrrol-2-yl)hepta-2,4,6-trienoic acid

C13H12N2O2 — CID 19772780

IUPAC(2E,4E,6E)-2-cyano-7-(1-methylpyrrol-2-yl)hepta-2,4,6-trienoic acid
SMILESCn1cccc1/C=C/C=C/C=C(\C#N)C(=O)O
InChIInChI=1S/C13H12N2O2/c1-15-9-5-8-12(15)7-4-2-3-6-11(10-14)13(16)17/h2-9H,1H3,(H,16,17)/b3-2+,7-4+,11-6+
InChIKeySCQUEKAMJWISIM-FXFNQWIFSA-N
MW228.25 g/mol
LogP2.13
Rot. Bonds4

About (2E,4E,6E)-2-cyano-7-(1-methylpyrrol-2-yl)hepta-2,4,6-trienoic acid

(2E,4E,6E)-2-cyano-7-(1-methylpyrrol-2-yl)hepta-2,4,6-trienoic acid (PubChem CID 19772780) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is (2E,4E,6E)-2-cyano-7-(1-methylpyrrol-2-yl)hepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-2-cyano-7-(1-methylpyrrol-2-yl)hepta-2,4,6-trienoic acid
PubChem CID19772780
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name(2E,4E,6E)-2-cyano-7-(1-methylpyrrol-2-yl)hepta-2,4,6-trienoic acid
SMILESCn1cccc1/C=C/C=C/C=C(\C#N)C(=O)O
InChIInChI=1S/C13H12N2O2/c1-15-9-5-8-12(15)7-4-2-3-6-11(10-14)13(16)17/h2-9H,1H3,(H,16,17)/b3-2+,7-4+,11-6+
InChIKeySCQUEKAMJWISIM-FXFNQWIFSA-N
XLogP2.13
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.13
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-2-cyano-7-(1-methylpyrrol-2-yl)hepta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-2-cyano-7-(1-methylpyrrol-2-yl)hepta-2,4,6-trienoic acid (CID 19772780) is (2E,4E,6E)-2-cyano-7-(1-methylpyrrol-2-yl)hepta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-2-cyano-7-(1-methylpyrrol-2-yl)hepta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-2-cyano-7-(1-methylpyrrol-2-yl)hepta-2,4,6-trienoic acid is Cn1cccc1/C=C/C=C/C=C(\C#N)C(=O)O.
What is the InChIKey of (2E,4E,6E)-2-cyano-7-(1-methylpyrrol-2-yl)hepta-2,4,6-trienoic acid?
The InChIKey is SCQUEKAMJWISIM-FXFNQWIFSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-15-9-5-8-12(15)7-4-2-3-6-11(10-14)13(16)17/h2-9H,1H3,(H,16,17)/b3-2+,7-4+,11-6+.
What are the key properties of (2E,4E,6E)-2-cyano-7-(1-methylpyrrol-2-yl)hepta-2,4,6-trienoic acid?
(2E,4E,6E)-2-cyano-7-(1-methylpyrrol-2-yl)hepta-2,4,6-trienoic acid has a molecular weight of 228.25 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-2-cyano-7-(1-methylpyrrol-2-yl)hepta-2,4,6-trienoic acid is sourced from PubChem (CID 19772780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).