4-[4-(aminomethyl)phenyl]-1H-pyrrole-3-carbonitrile

C12H11N3 — CID 174296309

IUPAC4-[4-(aminomethyl)phenyl]-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]cc1-c1ccc(CN)cc1
InChIInChI=1S/C12H11N3/c13-5-9-1-3-10(4-2-9)12-8-15-7-11(12)6-14/h1-4,7-8,15H,5,13H2
InChIKeyZWWSBCKXBKTEQU-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.01
Rot. Bonds2

About 4-[4-(aminomethyl)phenyl]-1H-pyrrole-3-carbonitrile

4-[4-(aminomethyl)phenyl]-1H-pyrrole-3-carbonitrile (PubChem CID 174296309) has the molecular formula C12H11N3 and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-[4-(aminomethyl)phenyl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(aminomethyl)phenyl]-1H-pyrrole-3-carbonitrile
PubChem CID174296309
Molecular FormulaC12H11N3
Molecular Weight197.24 g/mol
Exact Mass197.10
IUPAC Name4-[4-(aminomethyl)phenyl]-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]cc1-c1ccc(CN)cc1
InChIInChI=1S/C12H11N3/c13-5-9-1-3-10(4-2-9)12-8-15-7-11(12)6-14/h1-4,7-8,15H,5,13H2
InChIKeyZWWSBCKXBKTEQU-UHFFFAOYSA-N
XLogP2.01
TPSA65.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)phenyl]-1H-pyrrole-3-carbonitrile?
The IUPAC name of 4-[4-(aminomethyl)phenyl]-1H-pyrrole-3-carbonitrile (CID 174296309) is 4-[4-(aminomethyl)phenyl]-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 4-[4-(aminomethyl)phenyl]-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 4-[4-(aminomethyl)phenyl]-1H-pyrrole-3-carbonitrile is N#Cc1c[nH]cc1-c1ccc(CN)cc1.
What is the InChIKey of 4-[4-(aminomethyl)phenyl]-1H-pyrrole-3-carbonitrile?
The InChIKey is ZWWSBCKXBKTEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3/c13-5-9-1-3-10(4-2-9)12-8-15-7-11(12)6-14/h1-4,7-8,15H,5,13H2.
What are the key properties of 4-[4-(aminomethyl)phenyl]-1H-pyrrole-3-carbonitrile?
4-[4-(aminomethyl)phenyl]-1H-pyrrole-3-carbonitrile has a molecular weight of 197.24 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)phenyl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 174296309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).