4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylic acid

C21H15N3O2 — CID 70334414

IUPAC4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(C#N)c(-c2ccc(-c3ccccc3CC#N)cc2)c1C(=O)O
InChIInChI=1S/C21H15N3O2/c1-24-13-17(12-23)19(20(24)21(25)26)16-8-6-15(7-9-16)18-5-3-2-4-14(18)10-11-22/h2-9,13H,10H2,1H3,(H,25,26)
InChIKeyJKCKRZOVVHNOES-UHFFFAOYSA-N
MW341.37 g/mol
LogP4.00
Rot. Bonds4

About 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylic acid

4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylic acid (PubChem CID 70334414) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylic acid
PubChem CID70334414
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(C#N)c(-c2ccc(-c3ccccc3CC#N)cc2)c1C(=O)O
InChIInChI=1S/C21H15N3O2/c1-24-13-17(12-23)19(20(24)21(25)26)16-8-6-15(7-9-16)18-5-3-2-4-14(18)10-11-22/h2-9,13H,10H2,1H3,(H,25,26)
InChIKeyJKCKRZOVVHNOES-UHFFFAOYSA-N
XLogP4.00
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylic acid (CID 70334414) is 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylic acid is Cn1cc(C#N)c(-c2ccc(-c3ccccc3CC#N)cc2)c1C(=O)O.
What is the InChIKey of 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is JKCKRZOVVHNOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2/c1-24-13-17(12-23)19(20(24)21(25)26)16-8-6-15(7-9-16)18-5-3-2-4-14(18)10-11-22/h2-9,13H,10H2,1H3,(H,25,26).
What are the key properties of 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylic acid?
4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 341.37 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 70334414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).