(E)-N-benzyl-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enamide

C18H16N4O — CID 2437267

IUPAC(E)-N-benzyl-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enamide
SMILESCc1c(/C=C(\C#N)C(=O)NCc2ccccc2)cc(C#N)n1C
InChIInChI=1S/C18H16N4O/c1-13-15(9-17(11-20)22(13)2)8-16(10-19)18(23)21-12-14-6-4-3-5-7-14/h3-9H,12H2,1-2H3,(H,21,23)/b16-8+
InChIKeyFPBIRZJDSIGRFS-LZYBPNLTSA-N
MW304.35 g/mol
LogP2.43
Rot. Bonds4

About (E)-N-benzyl-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enamide

(E)-N-benzyl-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enamide (PubChem CID 2437267) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enamide
PubChem CID2437267
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name(E)-N-benzyl-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enamide
SMILESCc1c(/C=C(\C#N)C(=O)NCc2ccccc2)cc(C#N)n1C
InChIInChI=1S/C18H16N4O/c1-13-15(9-17(11-20)22(13)2)8-16(10-19)18(23)21-12-14-6-4-3-5-7-14/h3-9H,12H2,1-2H3,(H,21,23)/b16-8+
InChIKeyFPBIRZJDSIGRFS-LZYBPNLTSA-N
XLogP2.43
TPSA81.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-N-benzyl-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enamide (CID 2437267) is (E)-N-benzyl-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enamide is Cc1c(/C=C(\C#N)C(=O)NCc2ccccc2)cc(C#N)n1C.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enamide?
The InChIKey is FPBIRZJDSIGRFS-LZYBPNLTSA-N. The full InChI is InChI=1S/C18H16N4O/c1-13-15(9-17(11-20)22(13)2)8-16(10-19)18(23)21-12-14-6-4-3-5-7-14/h3-9H,12H2,1-2H3,(H,21,23)/b16-8+.
What are the key properties of (E)-N-benzyl-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enamide?
(E)-N-benzyl-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enamide has a molecular weight of 304.35 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enamide is sourced from PubChem (CID 2437267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).