(E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide

C15H15N3O2 — CID 787858

IUPAC(E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCc2ccco2)c(C)[nH]1
InChIInChI=1S/C15H15N3O2/c1-10-6-12(11(2)18-10)7-13(8-16)15(19)17-9-14-4-3-5-20-14/h3-7,18H,9H2,1-2H3,(H,17,19)/b13-7+
InChIKeyAJHOEZNEPIPTBI-NTUHNPAUSA-N
MW269.30 g/mol
LogP2.45
Rot. Bonds4

About (E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide

(E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 787858) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID787858
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name(E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCc2ccco2)c(C)[nH]1
InChIInChI=1S/C15H15N3O2/c1-10-6-12(11(2)18-10)7-13(8-16)15(19)17-9-14-4-3-5-20-14/h3-7,18H,9H2,1-2H3,(H,17,19)/b13-7+
InChIKeyAJHOEZNEPIPTBI-NTUHNPAUSA-N
XLogP2.45
TPSA81.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.45
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide (CID 787858) is (E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)NCc2ccco2)c(C)[nH]1.
What is the InChIKey of (E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is AJHOEZNEPIPTBI-NTUHNPAUSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-10-6-12(11(2)18-10)7-13(8-16)15(19)17-9-14-4-3-5-20-14/h3-7,18H,9H2,1-2H3,(H,17,19)/b13-7+.
What are the key properties of (E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 269.30 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 787858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).