1-(4-cyano-4-methylpentyl)pyrrole-2-carbonitrile

C12H15N3 — CID 114650903

IUPAC1-(4-cyano-4-methylpentyl)pyrrole-2-carbonitrile
SMILESCC(C)(C#N)CCCn1cccc1C#N
InChIInChI=1S/C12H15N3/c1-12(2,10-14)6-4-8-15-7-3-5-11(15)9-13/h3,5,7H,4,6,8H2,1-2H3
InChIKeyJMJVCWAXVKUGDB-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.69
Rot. Bonds4

About 1-(4-cyano-4-methylpentyl)pyrrole-2-carbonitrile

1-(4-cyano-4-methylpentyl)pyrrole-2-carbonitrile (PubChem CID 114650903) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-(4-cyano-4-methylpentyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(4-cyano-4-methylpentyl)pyrrole-2-carbonitrile
PubChem CID114650903
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name1-(4-cyano-4-methylpentyl)pyrrole-2-carbonitrile
SMILESCC(C)(C#N)CCCn1cccc1C#N
InChIInChI=1S/C12H15N3/c1-12(2,10-14)6-4-8-15-7-3-5-11(15)9-13/h3,5,7H,4,6,8H2,1-2H3
InChIKeyJMJVCWAXVKUGDB-UHFFFAOYSA-N
XLogP2.69
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(hydroxymethyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile
CID 66397395
2,2-dimethyl-5-(3-methyl-2-oxo-1-pyridinyl)pentanenitrile
CID 65257319
5-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile
CID 66403383
1-(4-chlorobutyl)pyrrole-2-carbonitrile
CID 114650701
1-(2-bromoethyl)pyrrole-2-carbonitrile
CID 114650712
1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbonitrile
CID 114653077
5-[7-(aminomethyl)indol-1-yl]-2,2-dimethylpentanenitrile
CID 102913556
5-(2-ethylimidazol-1-yl)-2,2-dimethylpentanenitrile
CID 65255231
2,2-dimethyl-5-(2,3,4-trimethylpyrrol-1-yl)pentanenitrile
CID 65255282
1-(2-hydroxy-2-methylbutyl)pyrrole-2-carbonitrile
CID 114651685
1-(methoxymethyl)pyrrole-2-carbonitrile
CID 112692720
1-[2-(2-methylimidazol-1-yl)ethyl]pyrrole-2-carbonitrile
CID 114652667

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-4-methylpentyl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(4-cyano-4-methylpentyl)pyrrole-2-carbonitrile (CID 114650903) is 1-(4-cyano-4-methylpentyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(4-cyano-4-methylpentyl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(4-cyano-4-methylpentyl)pyrrole-2-carbonitrile is CC(C)(C#N)CCCn1cccc1C#N.
What is the InChIKey of 1-(4-cyano-4-methylpentyl)pyrrole-2-carbonitrile?
The InChIKey is JMJVCWAXVKUGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c1-12(2,10-14)6-4-8-15-7-3-5-11(15)9-13/h3,5,7H,4,6,8H2,1-2H3.
What are the key properties of 1-(4-cyano-4-methylpentyl)pyrrole-2-carbonitrile?
1-(4-cyano-4-methylpentyl)pyrrole-2-carbonitrile has a molecular weight of 201.27 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-4-methylpentyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 114650903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).