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

C13H13N3 — CID 71413021

IUPAC4-[3-(dimethylamino)phenyl]-1H-pyrrole-3-carbonitrile
SMILESCN(C)c1cccc(-c2c[nH]cc2C#N)c1
InChIInChI=1S/C13H13N3/c1-16(2)12-5-3-4-10(6-12)13-9-15-8-11(13)7-14/h3-6,8-9,15H,1-2H3
InChIKeyUCGOEFTXFVXGQJ-UHFFFAOYSA-N
MW211.27 g/mol
LogP2.62
Rot. Bonds2

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

4-[3-(dimethylamino)phenyl]-1H-pyrrole-3-carbonitrile (PubChem CID 71413021) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 4-[3-(dimethylamino)phenyl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-[3-(dimethylamino)phenyl]-1H-pyrrole-3-carbonitrile
PubChem CID71413021
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name4-[3-(dimethylamino)phenyl]-1H-pyrrole-3-carbonitrile
SMILESCN(C)c1cccc(-c2c[nH]cc2C#N)c1
InChIInChI=1S/C13H13N3/c1-16(2)12-5-3-4-10(6-12)13-9-15-8-11(13)7-14/h3-6,8-9,15H,1-2H3
InChIKeyUCGOEFTXFVXGQJ-UHFFFAOYSA-N
XLogP2.62
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)phenyl]-1H-pyrrole-3-carbonitrile?
The IUPAC name of 4-[3-(dimethylamino)phenyl]-1H-pyrrole-3-carbonitrile (CID 71413021) is 4-[3-(dimethylamino)phenyl]-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 4-[3-(dimethylamino)phenyl]-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 4-[3-(dimethylamino)phenyl]-1H-pyrrole-3-carbonitrile is CN(C)c1cccc(-c2c[nH]cc2C#N)c1.
What is the InChIKey of 4-[3-(dimethylamino)phenyl]-1H-pyrrole-3-carbonitrile?
The InChIKey is UCGOEFTXFVXGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-16(2)12-5-3-4-10(6-12)13-9-15-8-11(13)7-14/h3-6,8-9,15H,1-2H3.
What are the key properties of 4-[3-(dimethylamino)phenyl]-1H-pyrrole-3-carbonitrile?
4-[3-(dimethylamino)phenyl]-1H-pyrrole-3-carbonitrile has a molecular weight of 211.27 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)phenyl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 71413021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).