3-but-2-enylidene-1-methyl-2H-pyrrole-5-carbonitrile

C10H12N2 — CID 123515560

IUPAC3-but-2-enylidene-1-methyl-2H-pyrrole-5-carbonitrile
SMILESCC=CC=C1C=C(C#N)N(C)C1
InChIInChI=1S/C10H12N2/c1-3-4-5-9-6-10(7-11)12(2)8-9/h3-6H,8H2,1-2H3
InChIKeyNHDNXJSYJOABOA-UHFFFAOYSA-N
MW160.22 g/mol
LogP1.84
Rot. Bonds1

About 3-but-2-enylidene-1-methyl-2H-pyrrole-5-carbonitrile

3-but-2-enylidene-1-methyl-2H-pyrrole-5-carbonitrile (PubChem CID 123515560) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 3-but-2-enylidene-1-methyl-2H-pyrrole-5-carbonitrile.

Molecular Properties

Compound Name3-but-2-enylidene-1-methyl-2H-pyrrole-5-carbonitrile
PubChem CID123515560
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name3-but-2-enylidene-1-methyl-2H-pyrrole-5-carbonitrile
SMILESCC=CC=C1C=C(C#N)N(C)C1
InChIInChI=1S/C10H12N2/c1-3-4-5-9-6-10(7-11)12(2)8-9/h3-6H,8H2,1-2H3
InChIKeyNHDNXJSYJOABOA-UHFFFAOYSA-N
XLogP1.84
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-but-2-enylidene-1-methyl-2H-pyrrole-5-carbonitrile?
The IUPAC name of 3-but-2-enylidene-1-methyl-2H-pyrrole-5-carbonitrile (CID 123515560) is 3-but-2-enylidene-1-methyl-2H-pyrrole-5-carbonitrile.
What is the SMILES notation for 3-but-2-enylidene-1-methyl-2H-pyrrole-5-carbonitrile?
The canonical SMILES for 3-but-2-enylidene-1-methyl-2H-pyrrole-5-carbonitrile is CC=CC=C1C=C(C#N)N(C)C1.
What is the InChIKey of 3-but-2-enylidene-1-methyl-2H-pyrrole-5-carbonitrile?
The InChIKey is NHDNXJSYJOABOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2/c1-3-4-5-9-6-10(7-11)12(2)8-9/h3-6H,8H2,1-2H3.
What are the key properties of 3-but-2-enylidene-1-methyl-2H-pyrrole-5-carbonitrile?
3-but-2-enylidene-1-methyl-2H-pyrrole-5-carbonitrile has a molecular weight of 160.22 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enylidene-1-methyl-2H-pyrrole-5-carbonitrile is sourced from PubChem (CID 123515560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).