3-methyl-1-prop-2-ynylpyrrole-2-carbonitrile

C9H8N2 — CID 21278490

IUPAC3-methyl-1-prop-2-ynylpyrrole-2-carbonitrile
SMILESC#CCn1ccc(C)c1C#N
InChIInChI=1S/C9H8N2/c1-3-5-11-6-4-8(2)9(11)7-10/h1,4,6H,5H2,2H3
InChIKeyABVBWDCASCYIKN-UHFFFAOYSA-N
MW144.18 g/mol
LogP1.30
Rot. Bonds1

About 3-methyl-1-prop-2-ynylpyrrole-2-carbonitrile

3-methyl-1-prop-2-ynylpyrrole-2-carbonitrile (PubChem CID 21278490) has the molecular formula C9H8N2 and a molecular weight of 144.18 g/mol. Its IUPAC name is 3-methyl-1-prop-2-ynylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-prop-2-ynylpyrrole-2-carbonitrile
PubChem CID21278490
Molecular FormulaC9H8N2
Molecular Weight144.18 g/mol
Exact Mass144.07
IUPAC Name3-methyl-1-prop-2-ynylpyrrole-2-carbonitrile
SMILESC#CCn1ccc(C)c1C#N
InChIInChI=1S/C9H8N2/c1-3-5-11-6-4-8(2)9(11)7-10/h1,4,6H,5H2,2H3
InChIKeyABVBWDCASCYIKN-UHFFFAOYSA-N
XLogP1.30
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.18
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-prop-2-ynylpyrrole-2-carbonitrile?
The IUPAC name of 3-methyl-1-prop-2-ynylpyrrole-2-carbonitrile (CID 21278490) is 3-methyl-1-prop-2-ynylpyrrole-2-carbonitrile.
What is the SMILES notation for 3-methyl-1-prop-2-ynylpyrrole-2-carbonitrile?
The canonical SMILES for 3-methyl-1-prop-2-ynylpyrrole-2-carbonitrile is C#CCn1ccc(C)c1C#N.
What is the InChIKey of 3-methyl-1-prop-2-ynylpyrrole-2-carbonitrile?
The InChIKey is ABVBWDCASCYIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2/c1-3-5-11-6-4-8(2)9(11)7-10/h1,4,6H,5H2,2H3.
What are the key properties of 3-methyl-1-prop-2-ynylpyrrole-2-carbonitrile?
3-methyl-1-prop-2-ynylpyrrole-2-carbonitrile has a molecular weight of 144.18 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-prop-2-ynylpyrrole-2-carbonitrile is sourced from PubChem (CID 21278490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).