4-(2-amino-3,4-dicyano-5-phenylpyrrol-1-yl)benzoic acid

C19H12N4O2 — CID 660267

IUPAC4-(2-amino-3,4-dicyano-5-phenylpyrrol-1-yl)benzoic acid
SMILESN#Cc1c(C#N)c(-c2ccccc2)n(-c2ccc(C(=O)O)cc2)c1N
InChIInChI=1S/C19H12N4O2/c20-10-15-16(11-21)18(22)23(17(15)12-4-2-1-3-5-12)14-8-6-13(7-9-14)19(24)25/h1-9H,22H2,(H,24,25)
InChIKeyRPQYUNPKWDJCMV-UHFFFAOYSA-N
MW328.33 g/mol
LogP3.17
Rot. Bonds3

About 4-(2-amino-3,4-dicyano-5-phenylpyrrol-1-yl)benzoic acid

4-(2-amino-3,4-dicyano-5-phenylpyrrol-1-yl)benzoic acid (PubChem CID 660267) has the molecular formula C19H12N4O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is 4-(2-amino-3,4-dicyano-5-phenylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(2-amino-3,4-dicyano-5-phenylpyrrol-1-yl)benzoic acid
PubChem CID660267
Molecular FormulaC19H12N4O2
Molecular Weight328.33 g/mol
Exact Mass328.10
IUPAC Name4-(2-amino-3,4-dicyano-5-phenylpyrrol-1-yl)benzoic acid
SMILESN#Cc1c(C#N)c(-c2ccccc2)n(-c2ccc(C(=O)O)cc2)c1N
InChIInChI=1S/C19H12N4O2/c20-10-15-16(11-21)18(22)23(17(15)12-4-2-1-3-5-12)14-8-6-13(7-9-14)19(24)25/h1-9H,22H2,(H,24,25)
InChIKeyRPQYUNPKWDJCMV-UHFFFAOYSA-N
XLogP3.17
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3,4-dicyano-5-phenylpyrrol-1-yl)benzoic acid?
The IUPAC name of 4-(2-amino-3,4-dicyano-5-phenylpyrrol-1-yl)benzoic acid (CID 660267) is 4-(2-amino-3,4-dicyano-5-phenylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 4-(2-amino-3,4-dicyano-5-phenylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 4-(2-amino-3,4-dicyano-5-phenylpyrrol-1-yl)benzoic acid is N#Cc1c(C#N)c(-c2ccccc2)n(-c2ccc(C(=O)O)cc2)c1N.
What is the InChIKey of 4-(2-amino-3,4-dicyano-5-phenylpyrrol-1-yl)benzoic acid?
The InChIKey is RPQYUNPKWDJCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O2/c20-10-15-16(11-21)18(22)23(17(15)12-4-2-1-3-5-12)14-8-6-13(7-9-14)19(24)25/h1-9H,22H2,(H,24,25).
What are the key properties of 4-(2-amino-3,4-dicyano-5-phenylpyrrol-1-yl)benzoic acid?
4-(2-amino-3,4-dicyano-5-phenylpyrrol-1-yl)benzoic acid has a molecular weight of 328.33 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3,4-dicyano-5-phenylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 660267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).