4-(3-cyanopyrrol-1-yl)-2-hydroxybenzoic acid

C12H8N2O3 — CID 59477772

IUPAC4-(3-cyanopyrrol-1-yl)-2-hydroxybenzoic acid
SMILESN#Cc1ccn(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C12H8N2O3/c13-6-8-3-4-14(7-8)9-1-2-10(12(16)17)11(15)5-9/h1-5,7,15H,(H,16,17)
InChIKeyOQCGQECCMAFMKF-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.75
Rot. Bonds2

About 4-(3-cyanopyrrol-1-yl)-2-hydroxybenzoic acid

4-(3-cyanopyrrol-1-yl)-2-hydroxybenzoic acid (PubChem CID 59477772) has the molecular formula C12H8N2O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is 4-(3-cyanopyrrol-1-yl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(3-cyanopyrrol-1-yl)-2-hydroxybenzoic acid
PubChem CID59477772
Molecular FormulaC12H8N2O3
Molecular Weight228.21 g/mol
Exact Mass228.05
IUPAC Name4-(3-cyanopyrrol-1-yl)-2-hydroxybenzoic acid
SMILESN#Cc1ccn(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C12H8N2O3/c13-6-8-3-4-14(7-8)9-1-2-10(12(16)17)11(15)5-9/h1-5,7,15H,(H,16,17)
InChIKeyOQCGQECCMAFMKF-UHFFFAOYSA-N
XLogP1.75
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-cyano-4-(3-fluorophenyl)pyrrol-1-yl]-2-hydroxybenzoic acid
CID 59477521
4-(3-cyano-5-fluoroindol-1-yl)-2-hydroxybenzoic acid
CID 25020793
4-(3-cyanoindol-1-yl)-2-hydroxybenzoic acid
CID 58437243
4-(3-cyano-5-phenylindol-1-yl)-2-hydroxybenzoic acid
CID 58437277
4-(3-cyano-5-hydroxy-6-methylindol-1-yl)-2-hydroxybenzoic acid
CID 58437302
4-(4-cyano-2-methylthieno[2,3-b]pyrrol-6-yl)-2-hydroxybenzoic acid
CID 71532209
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid
CID 168511718
4-(4-cyano-3-cyclohexylpyrazol-1-yl)-2-hydroxybenzoic acid
CID 59477645
4-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]-2-hydroxybenzoic acid
CID 155533816
4-(1-cyanoindolizin-3-yl)-2-hydroxybenzoic acid
CID 46931655
1-(4-carboxyphenyl)-4-cyanopyrrole-3-carboxylic acid
CID 59477916
2,4-dihydroxybenzoic acid
CID 1491

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanopyrrol-1-yl)-2-hydroxybenzoic acid?
The IUPAC name of 4-(3-cyanopyrrol-1-yl)-2-hydroxybenzoic acid (CID 59477772) is 4-(3-cyanopyrrol-1-yl)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-(3-cyanopyrrol-1-yl)-2-hydroxybenzoic acid?
The canonical SMILES for 4-(3-cyanopyrrol-1-yl)-2-hydroxybenzoic acid is N#Cc1ccn(-c2ccc(C(=O)O)c(O)c2)c1.
What is the InChIKey of 4-(3-cyanopyrrol-1-yl)-2-hydroxybenzoic acid?
The InChIKey is OQCGQECCMAFMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3/c13-6-8-3-4-14(7-8)9-1-2-10(12(16)17)11(15)5-9/h1-5,7,15H,(H,16,17).
What are the key properties of 4-(3-cyanopyrrol-1-yl)-2-hydroxybenzoic acid?
4-(3-cyanopyrrol-1-yl)-2-hydroxybenzoic acid has a molecular weight of 228.21 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanopyrrol-1-yl)-2-hydroxybenzoic acid is sourced from PubChem (CID 59477772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).