(2E,4E,6E)-2-cyano-7-(furan-3-yl)hepta-2,4,6-trienoic acid

C12H9NO3 — CID 19772771

IUPAC(2E,4E,6E)-2-cyano-7-(furan-3-yl)hepta-2,4,6-trienoic acid
SMILESN#C/C(=C\C=C\C=C\c1ccoc1)C(=O)O
InChIInChI=1S/C12H9NO3/c13-8-11(12(14)15)5-3-1-2-4-10-6-7-16-9-10/h1-7,9H,(H,14,15)/b3-1+,4-2+,11-5+
InChIKeyJMBNFQUDJZIWNE-XCVFLYMDSA-N
MW215.21 g/mol
LogP2.38
Rot. Bonds4

About (2E,4E,6E)-2-cyano-7-(furan-3-yl)hepta-2,4,6-trienoic acid

(2E,4E,6E)-2-cyano-7-(furan-3-yl)hepta-2,4,6-trienoic acid (PubChem CID 19772771) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is (2E,4E,6E)-2-cyano-7-(furan-3-yl)hepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-2-cyano-7-(furan-3-yl)hepta-2,4,6-trienoic acid
PubChem CID19772771
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name(2E,4E,6E)-2-cyano-7-(furan-3-yl)hepta-2,4,6-trienoic acid
SMILESN#C/C(=C\C=C\C=C\c1ccoc1)C(=O)O
InChIInChI=1S/C12H9NO3/c13-8-11(12(14)15)5-3-1-2-4-10-6-7-16-9-10/h1-7,9H,(H,14,15)/b3-1+,4-2+,11-5+
InChIKeyJMBNFQUDJZIWNE-XCVFLYMDSA-N
XLogP2.38
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 52.38
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-(furan-3-yl)hepta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-2-cyano-7-(furan-3-yl)hepta-2,4,6-trienoic acid (CID 19772771) is (2E,4E,6E)-2-cyano-7-(furan-3-yl)hepta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-2-cyano-7-(furan-3-yl)hepta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-2-cyano-7-(furan-3-yl)hepta-2,4,6-trienoic acid is N#C/C(=C\C=C\C=C\c1ccoc1)C(=O)O.
What is the InChIKey of (2E,4E,6E)-2-cyano-7-(furan-3-yl)hepta-2,4,6-trienoic acid?
The InChIKey is JMBNFQUDJZIWNE-XCVFLYMDSA-N. The full InChI is InChI=1S/C12H9NO3/c13-8-11(12(14)15)5-3-1-2-4-10-6-7-16-9-10/h1-7,9H,(H,14,15)/b3-1+,4-2+,11-5+.
What are the key properties of (2E,4E,6E)-2-cyano-7-(furan-3-yl)hepta-2,4,6-trienoic acid?
(2E,4E,6E)-2-cyano-7-(furan-3-yl)hepta-2,4,6-trienoic acid has a molecular weight of 215.21 g/mol, XLogP of 2.38, 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-(furan-3-yl)hepta-2,4,6-trienoic acid is sourced from PubChem (CID 19772771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).