4-[3-cyano-4-(2-hydroxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid

C18H12N2O4 — CID 25052189

IUPAC4-[3-cyano-4-(2-hydroxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1ccccc1O
InChIInChI=1S/C18H12N2O4/c19-8-11-9-20(10-15(11)13-3-1-2-4-16(13)21)12-5-6-14(18(23)24)17(22)7-12/h1-7,9-10,21-22H,(H,23,24)
InChIKeyHNQJZFAEKWRSHL-UHFFFAOYSA-N
MW320.30 g/mol
LogP3.13
Rot. Bonds3

About 4-[3-cyano-4-(2-hydroxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid

4-[3-cyano-4-(2-hydroxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid (PubChem CID 25052189) has the molecular formula C18H12N2O4 and a molecular weight of 320.30 g/mol. Its IUPAC name is 4-[3-cyano-4-(2-hydroxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-cyano-4-(2-hydroxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid
PubChem CID25052189
Molecular FormulaC18H12N2O4
Molecular Weight320.30 g/mol
Exact Mass320.08
IUPAC Name4-[3-cyano-4-(2-hydroxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1ccccc1O
InChIInChI=1S/C18H12N2O4/c19-8-11-9-20(10-15(11)13-3-1-2-4-16(13)21)12-5-6-14(18(23)24)17(22)7-12/h1-7,9-10,21-22H,(H,23,24)
InChIKeyHNQJZFAEKWRSHL-UHFFFAOYSA-N
XLogP3.13
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-4-(2-hydroxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-cyano-4-(2-hydroxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid (CID 25052189) is 4-[3-cyano-4-(2-hydroxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-cyano-4-(2-hydroxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-cyano-4-(2-hydroxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid is N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1ccccc1O.
What is the InChIKey of 4-[3-cyano-4-(2-hydroxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid?
The InChIKey is HNQJZFAEKWRSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4/c19-8-11-9-20(10-15(11)13-3-1-2-4-16(13)21)12-5-6-14(18(23)24)17(22)7-12/h1-7,9-10,21-22H,(H,23,24).
What are the key properties of 4-[3-cyano-4-(2-hydroxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid?
4-[3-cyano-4-(2-hydroxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 320.30 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-4-(2-hydroxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 25052189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).