(Z)-3-(3,4-diethyl-1H-pyrrol-2-yl)-2-methylprop-2-enenitrile

C12H16N2 — CID 58700900

IUPAC(Z)-3-(3,4-diethyl-1H-pyrrol-2-yl)-2-methylprop-2-enenitrile
SMILESCCc1c[nH]c(/C=C(/C)C#N)c1CC
InChIInChI=1S/C12H16N2/c1-4-10-8-14-12(11(10)5-2)6-9(3)7-13/h6,8,14H,4-5H2,1-3H3/b9-6-
InChIKeyUVNSNAFJXMJKFX-TWGQIWQCSA-N
MW188.27 g/mol
LogP3.07
Rot. Bonds3

About (Z)-3-(3,4-diethyl-1H-pyrrol-2-yl)-2-methylprop-2-enenitrile

(Z)-3-(3,4-diethyl-1H-pyrrol-2-yl)-2-methylprop-2-enenitrile (PubChem CID 58700900) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is (Z)-3-(3,4-diethyl-1H-pyrrol-2-yl)-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,4-diethyl-1H-pyrrol-2-yl)-2-methylprop-2-enenitrile
PubChem CID58700900
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name(Z)-3-(3,4-diethyl-1H-pyrrol-2-yl)-2-methylprop-2-enenitrile
SMILESCCc1c[nH]c(/C=C(/C)C#N)c1CC
InChIInChI=1S/C12H16N2/c1-4-10-8-14-12(11(10)5-2)6-9(3)7-13/h6,8,14H,4-5H2,1-3H3/b9-6-
InChIKeyUVNSNAFJXMJKFX-TWGQIWQCSA-N
XLogP3.07
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,4-diethyl-1H-pyrrol-2-yl)-2-methylprop-2-enenitrile?
The IUPAC name of (Z)-3-(3,4-diethyl-1H-pyrrol-2-yl)-2-methylprop-2-enenitrile (CID 58700900) is (Z)-3-(3,4-diethyl-1H-pyrrol-2-yl)-2-methylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,4-diethyl-1H-pyrrol-2-yl)-2-methylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(3,4-diethyl-1H-pyrrol-2-yl)-2-methylprop-2-enenitrile is CCc1c[nH]c(/C=C(/C)C#N)c1CC.
What is the InChIKey of (Z)-3-(3,4-diethyl-1H-pyrrol-2-yl)-2-methylprop-2-enenitrile?
The InChIKey is UVNSNAFJXMJKFX-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H16N2/c1-4-10-8-14-12(11(10)5-2)6-9(3)7-13/h6,8,14H,4-5H2,1-3H3/b9-6-.
What are the key properties of (Z)-3-(3,4-diethyl-1H-pyrrol-2-yl)-2-methylprop-2-enenitrile?
(Z)-3-(3,4-diethyl-1H-pyrrol-2-yl)-2-methylprop-2-enenitrile has a molecular weight of 188.27 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4-diethyl-1H-pyrrol-2-yl)-2-methylprop-2-enenitrile is sourced from PubChem (CID 58700900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).