4-(2,3-dimethoxyphenyl)-1H-pyrrole-3-carbonitrile

C13H12N2O2 — CID 123807133

IUPAC4-(2,3-dimethoxyphenyl)-1H-pyrrole-3-carbonitrile
SMILESCOc1cccc(-c2c[nH]cc2C#N)c1OC
InChIInChI=1S/C13H12N2O2/c1-16-12-5-3-4-10(13(12)17-2)11-8-15-7-9(11)6-14/h3-5,7-8,15H,1-2H3
InChIKeyXTASKUQNXQUIRA-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.57
Rot. Bonds3

About 4-(2,3-dimethoxyphenyl)-1H-pyrrole-3-carbonitrile

4-(2,3-dimethoxyphenyl)-1H-pyrrole-3-carbonitrile (PubChem CID 123807133) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-(2,3-dimethoxyphenyl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-(2,3-dimethoxyphenyl)-1H-pyrrole-3-carbonitrile
PubChem CID123807133
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name4-(2,3-dimethoxyphenyl)-1H-pyrrole-3-carbonitrile
SMILESCOc1cccc(-c2c[nH]cc2C#N)c1OC
InChIInChI=1S/C13H12N2O2/c1-16-12-5-3-4-10(13(12)17-2)11-8-15-7-9(11)6-14/h3-5,7-8,15H,1-2H3
InChIKeyXTASKUQNXQUIRA-UHFFFAOYSA-N
XLogP2.57
TPSA58.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethoxyphenyl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 4-(2,3-dimethoxyphenyl)-1H-pyrrole-3-carbonitrile (CID 123807133) is 4-(2,3-dimethoxyphenyl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 4-(2,3-dimethoxyphenyl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 4-(2,3-dimethoxyphenyl)-1H-pyrrole-3-carbonitrile is COc1cccc(-c2c[nH]cc2C#N)c1OC.
What is the InChIKey of 4-(2,3-dimethoxyphenyl)-1H-pyrrole-3-carbonitrile?
The InChIKey is XTASKUQNXQUIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-16-12-5-3-4-10(13(12)17-2)11-8-15-7-9(11)6-14/h3-5,7-8,15H,1-2H3.
What are the key properties of 4-(2,3-dimethoxyphenyl)-1H-pyrrole-3-carbonitrile?
4-(2,3-dimethoxyphenyl)-1H-pyrrole-3-carbonitrile has a molecular weight of 228.25 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethoxyphenyl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 123807133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).