(E)-2-cyano-N-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide

C15H13N3O — CID 24818450

IUPAC(E)-2-cyano-N-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C/c1ccc[nH]1
InChIInChI=1S/C15H13N3O/c1-11-5-2-3-7-14(11)18-15(19)12(10-16)9-13-6-4-8-17-13/h2-9,17H,1H3,(H,18,19)/b12-9+
InChIKeyKSIUNFLHQAUSED-FMIVXFBMSA-N
MW251.29 g/mol
LogP2.87
Rot. Bonds3

About (E)-2-cyano-N-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide

(E)-2-cyano-N-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide (PubChem CID 24818450) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is (E)-2-cyano-N-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide
PubChem CID24818450
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name(E)-2-cyano-N-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C/c1ccc[nH]1
InChIInChI=1S/C15H13N3O/c1-11-5-2-3-7-14(11)18-15(19)12(10-16)9-13-6-4-8-17-13/h2-9,17H,1H3,(H,18,19)/b12-9+
InChIKeyKSIUNFLHQAUSED-FMIVXFBMSA-N
XLogP2.87
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-N-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide (CID 24818450) is (E)-2-cyano-N-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide is Cc1ccccc1NC(=O)/C(C#N)=C/c1ccc[nH]1.
What is the InChIKey of (E)-2-cyano-N-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide?
The InChIKey is KSIUNFLHQAUSED-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H13N3O/c1-11-5-2-3-7-14(11)18-15(19)12(10-16)9-13-6-4-8-17-13/h2-9,17H,1H3,(H,18,19)/b12-9+.
What are the key properties of (E)-2-cyano-N-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide?
(E)-2-cyano-N-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide has a molecular weight of 251.29 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide is sourced from PubChem (CID 24818450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).