4-[3-cyano-4-(3-cyanophenyl)pyrrol-1-yl]benzoic acid

C19H11N3O2 — CID 59477598

IUPAC4-[3-cyano-4-(3-cyanophenyl)pyrrol-1-yl]benzoic acid
SMILESN#Cc1cccc(-c2cn(-c3ccc(C(=O)O)cc3)cc2C#N)c1
InChIInChI=1S/C19H11N3O2/c20-9-13-2-1-3-15(8-13)18-12-22(11-16(18)10-21)17-6-4-14(5-7-17)19(23)24/h1-8,11-12H,(H,23,24)
InChIKeyWAOPTRKRJRZJCH-UHFFFAOYSA-N
MW313.32 g/mol
LogP3.59
Rot. Bonds3

About 4-[3-cyano-4-(3-cyanophenyl)pyrrol-1-yl]benzoic acid

4-[3-cyano-4-(3-cyanophenyl)pyrrol-1-yl]benzoic acid (PubChem CID 59477598) has the molecular formula C19H11N3O2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 4-[3-cyano-4-(3-cyanophenyl)pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-cyano-4-(3-cyanophenyl)pyrrol-1-yl]benzoic acid
PubChem CID59477598
Molecular FormulaC19H11N3O2
Molecular Weight313.32 g/mol
Exact Mass313.09
IUPAC Name4-[3-cyano-4-(3-cyanophenyl)pyrrol-1-yl]benzoic acid
SMILESN#Cc1cccc(-c2cn(-c3ccc(C(=O)O)cc3)cc2C#N)c1
InChIInChI=1S/C19H11N3O2/c20-9-13-2-1-3-15(8-13)18-12-22(11-16(18)10-21)17-6-4-14(5-7-17)19(23)24/h1-8,11-12H,(H,23,24)
InChIKeyWAOPTRKRJRZJCH-UHFFFAOYSA-N
XLogP3.59
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-4-(3-cyanophenyl)pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[3-cyano-4-(3-cyanophenyl)pyrrol-1-yl]benzoic acid (CID 59477598) is 4-[3-cyano-4-(3-cyanophenyl)pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-cyano-4-(3-cyanophenyl)pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-cyano-4-(3-cyanophenyl)pyrrol-1-yl]benzoic acid is N#Cc1cccc(-c2cn(-c3ccc(C(=O)O)cc3)cc2C#N)c1.
What is the InChIKey of 4-[3-cyano-4-(3-cyanophenyl)pyrrol-1-yl]benzoic acid?
The InChIKey is WAOPTRKRJRZJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3O2/c20-9-13-2-1-3-15(8-13)18-12-22(11-16(18)10-21)17-6-4-14(5-7-17)19(23)24/h1-8,11-12H,(H,23,24).
What are the key properties of 4-[3-cyano-4-(3-cyanophenyl)pyrrol-1-yl]benzoic acid?
4-[3-cyano-4-(3-cyanophenyl)pyrrol-1-yl]benzoic acid has a molecular weight of 313.32 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-4-(3-cyanophenyl)pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 59477598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).