2-[(4Z,5Z)-4-[(Z)-but-2-enylidene]-5-(2-hydroxypropylidene)-1H-pyrrol-3-yl]acetonitrile

C13H16N2O — CID 70865669

IUPAC2-[(4Z,5Z)-4-[(Z)-but-2-enylidene]-5-(2-hydroxypropylidene)-1H-pyrrol-3-yl]acetonitrile
SMILESC/C=C\C=c1\c(CC#N)c[nH]\c1=C/C(C)O
InChIInChI=1S/C13H16N2O/c1-3-4-5-12-11(6-7-14)9-15-13(12)8-10(2)16/h3-5,8-10,15-16H,6H2,1-2H3/b4-3-,12-5-,13-8-
InChIKeyNDXLCGXTEWQCAQ-DPGQEAITSA-N
MW216.28 g/mol
LogP0.60
Rot. Bonds3

About 2-[(4Z,5Z)-4-[(Z)-but-2-enylidene]-5-(2-hydroxypropylidene)-1H-pyrrol-3-yl]acetonitrile

2-[(4Z,5Z)-4-[(Z)-but-2-enylidene]-5-(2-hydroxypropylidene)-1H-pyrrol-3-yl]acetonitrile (PubChem CID 70865669) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-[(4Z,5Z)-4-[(Z)-but-2-enylidene]-5-(2-hydroxypropylidene)-1H-pyrrol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(4Z,5Z)-4-[(Z)-but-2-enylidene]-5-(2-hydroxypropylidene)-1H-pyrrol-3-yl]acetonitrile
PubChem CID70865669
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-[(4Z,5Z)-4-[(Z)-but-2-enylidene]-5-(2-hydroxypropylidene)-1H-pyrrol-3-yl]acetonitrile
SMILESC/C=C\C=c1\c(CC#N)c[nH]\c1=C/C(C)O
InChIInChI=1S/C13H16N2O/c1-3-4-5-12-11(6-7-14)9-15-13(12)8-10(2)16/h3-5,8-10,15-16H,6H2,1-2H3/b4-3-,12-5-,13-8-
InChIKeyNDXLCGXTEWQCAQ-DPGQEAITSA-N
XLogP0.60
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4Z,5Z)-4-[(Z)-but-2-enylidene]-5-(2-hydroxypropylidene)-1H-pyrrol-3-yl]acetonitrile?
The IUPAC name of 2-[(4Z,5Z)-4-[(Z)-but-2-enylidene]-5-(2-hydroxypropylidene)-1H-pyrrol-3-yl]acetonitrile (CID 70865669) is 2-[(4Z,5Z)-4-[(Z)-but-2-enylidene]-5-(2-hydroxypropylidene)-1H-pyrrol-3-yl]acetonitrile.
What is the SMILES notation for 2-[(4Z,5Z)-4-[(Z)-but-2-enylidene]-5-(2-hydroxypropylidene)-1H-pyrrol-3-yl]acetonitrile?
The canonical SMILES for 2-[(4Z,5Z)-4-[(Z)-but-2-enylidene]-5-(2-hydroxypropylidene)-1H-pyrrol-3-yl]acetonitrile is C/C=C\C=c1\c(CC#N)c[nH]\c1=C/C(C)O.
What is the InChIKey of 2-[(4Z,5Z)-4-[(Z)-but-2-enylidene]-5-(2-hydroxypropylidene)-1H-pyrrol-3-yl]acetonitrile?
The InChIKey is NDXLCGXTEWQCAQ-DPGQEAITSA-N. The full InChI is InChI=1S/C13H16N2O/c1-3-4-5-12-11(6-7-14)9-15-13(12)8-10(2)16/h3-5,8-10,15-16H,6H2,1-2H3/b4-3-,12-5-,13-8-.
What are the key properties of 2-[(4Z,5Z)-4-[(Z)-but-2-enylidene]-5-(2-hydroxypropylidene)-1H-pyrrol-3-yl]acetonitrile?
2-[(4Z,5Z)-4-[(Z)-but-2-enylidene]-5-(2-hydroxypropylidene)-1H-pyrrol-3-yl]acetonitrile has a molecular weight of 216.28 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z,5Z)-4-[(Z)-but-2-enylidene]-5-(2-hydroxypropylidene)-1H-pyrrol-3-yl]acetonitrile is sourced from PubChem (CID 70865669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).