(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide

C14H16N4O — CID 32955139

IUPAC(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide
SMILESCc1c(/C=C(\C#N)C(=O)NC(C)C)cc(C#N)n1C
InChIInChI=1S/C14H16N4O/c1-9(2)17-14(19)12(7-15)5-11-6-13(8-16)18(4)10(11)3/h5-6,9H,1-4H3,(H,17,19)/b12-5+
InChIKeyMMWPMQGONWLAOG-LFYBBSHMSA-N
MW256.31 g/mol
LogP1.64
Rot. Bonds3

About (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide

(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide (PubChem CID 32955139) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide
PubChem CID32955139
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide
SMILESCc1c(/C=C(\C#N)C(=O)NC(C)C)cc(C#N)n1C
InChIInChI=1S/C14H16N4O/c1-9(2)17-14(19)12(7-15)5-11-6-13(8-16)18(4)10(11)3/h5-6,9H,1-4H3,(H,17,19)/b12-5+
InChIKeyMMWPMQGONWLAOG-LFYBBSHMSA-N
XLogP1.64
TPSA81.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.64
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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Related Compounds

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(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N'-(4-fluorophenyl)prop-2-enehydrazide
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(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
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2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide (CID 32955139) is (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide is Cc1c(/C=C(\C#N)C(=O)NC(C)C)cc(C#N)n1C.
What is the InChIKey of (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide?
The InChIKey is MMWPMQGONWLAOG-LFYBBSHMSA-N. The full InChI is InChI=1S/C14H16N4O/c1-9(2)17-14(19)12(7-15)5-11-6-13(8-16)18(4)10(11)3/h5-6,9H,1-4H3,(H,17,19)/b12-5+.
What are the key properties of (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide?
(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide has a molecular weight of 256.31 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 32955139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).