2-[5-(cyanomethyl)-1-methylpyrrol-2-yl]acetonitrile

C9H9N3 — CID 68738968

IUPAC2-[5-(cyanomethyl)-1-methylpyrrol-2-yl]acetonitrile
SMILESCn1c(CC#N)ccc1CC#N
InChIInChI=1S/C9H9N3/c1-12-8(4-6-10)2-3-9(12)5-7-11/h2-3H,4-5H2,1H3
InChIKeyWVFGUPZLWPFVIE-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.16
Rot. Bonds2

About 2-[5-(cyanomethyl)-1-methylpyrrol-2-yl]acetonitrile

2-[5-(cyanomethyl)-1-methylpyrrol-2-yl]acetonitrile (PubChem CID 68738968) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 2-[5-(cyanomethyl)-1-methylpyrrol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(cyanomethyl)-1-methylpyrrol-2-yl]acetonitrile
PubChem CID68738968
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name2-[5-(cyanomethyl)-1-methylpyrrol-2-yl]acetonitrile
SMILESCn1c(CC#N)ccc1CC#N
InChIInChI=1S/C9H9N3/c1-12-8(4-6-10)2-3-9(12)5-7-11/h2-3H,4-5H2,1H3
InChIKeyWVFGUPZLWPFVIE-UHFFFAOYSA-N
XLogP1.16
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyanomethyl)-1-methylpyrrol-2-yl]acetonitrile?
The IUPAC name of 2-[5-(cyanomethyl)-1-methylpyrrol-2-yl]acetonitrile (CID 68738968) is 2-[5-(cyanomethyl)-1-methylpyrrol-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-(cyanomethyl)-1-methylpyrrol-2-yl]acetonitrile?
The canonical SMILES for 2-[5-(cyanomethyl)-1-methylpyrrol-2-yl]acetonitrile is Cn1c(CC#N)ccc1CC#N.
What is the InChIKey of 2-[5-(cyanomethyl)-1-methylpyrrol-2-yl]acetonitrile?
The InChIKey is WVFGUPZLWPFVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c1-12-8(4-6-10)2-3-9(12)5-7-11/h2-3H,4-5H2,1H3.
What are the key properties of 2-[5-(cyanomethyl)-1-methylpyrrol-2-yl]acetonitrile?
2-[5-(cyanomethyl)-1-methylpyrrol-2-yl]acetonitrile has a molecular weight of 159.19 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyanomethyl)-1-methylpyrrol-2-yl]acetonitrile is sourced from PubChem (CID 68738968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).