(E)-2-(furan-2-carbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile

C13H9N3O2 — CID 2819118

IUPAC(E)-2-(furan-2-carbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccccn1)C(=O)c1ccco1
InChIInChI=1S/C13H9N3O2/c14-8-10(13(17)11-4-3-7-18-11)9-16-12-5-1-2-6-15-12/h1-7,9H,(H,15,16)/b10-9+
InChIKeyOQXJVIYHJGTXCN-MDZDMXLPSA-N
MW239.23 g/mol
LogP2.38
Rot. Bonds4

About (E)-2-(furan-2-carbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile

(E)-2-(furan-2-carbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile (PubChem CID 2819118) has the molecular formula C13H9N3O2 and a molecular weight of 239.23 g/mol. Its IUPAC name is (E)-2-(furan-2-carbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(furan-2-carbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile
PubChem CID2819118
Molecular FormulaC13H9N3O2
Molecular Weight239.23 g/mol
Exact Mass239.07
IUPAC Name(E)-2-(furan-2-carbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccccn1)C(=O)c1ccco1
InChIInChI=1S/C13H9N3O2/c14-8-10(13(17)11-4-3-7-18-11)9-16-12-5-1-2-6-15-12/h1-7,9H,(H,15,16)/b10-9+
InChIKeyOQXJVIYHJGTXCN-MDZDMXLPSA-N
XLogP2.38
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(furan-2-carbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile?
The IUPAC name of (E)-2-(furan-2-carbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile (CID 2819118) is (E)-2-(furan-2-carbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(furan-2-carbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile?
The canonical SMILES for (E)-2-(furan-2-carbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile is N#C/C(=C\Nc1ccccn1)C(=O)c1ccco1.
What is the InChIKey of (E)-2-(furan-2-carbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile?
The InChIKey is OQXJVIYHJGTXCN-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H9N3O2/c14-8-10(13(17)11-4-3-7-18-11)9-16-12-5-1-2-6-15-12/h1-7,9H,(H,15,16)/b10-9+.
What are the key properties of (E)-2-(furan-2-carbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile?
(E)-2-(furan-2-carbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile has a molecular weight of 239.23 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(furan-2-carbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile is sourced from PubChem (CID 2819118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).