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

C16H16N2O3 — CID 59477845

IUPAC4-(3-butyl-4-cyanopyrrol-1-yl)-2-hydroxybenzoic acid
SMILESCCCCc1cn(-c2ccc(C(=O)O)c(O)c2)cc1C#N
InChIInChI=1S/C16H16N2O3/c1-2-3-4-11-9-18(10-12(11)8-17)13-5-6-14(16(20)21)15(19)7-13/h5-7,9-10,19H,2-4H2,1H3,(H,20,21)
InChIKeyIFZIPYWLVUUWDL-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.10
Rot. Bonds5

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

4-(3-butyl-4-cyanopyrrol-1-yl)-2-hydroxybenzoic acid (PubChem CID 59477845) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-(3-butyl-4-cyanopyrrol-1-yl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(3-butyl-4-cyanopyrrol-1-yl)-2-hydroxybenzoic acid
PubChem CID59477845
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name4-(3-butyl-4-cyanopyrrol-1-yl)-2-hydroxybenzoic acid
SMILESCCCCc1cn(-c2ccc(C(=O)O)c(O)c2)cc1C#N
InChIInChI=1S/C16H16N2O3/c1-2-3-4-11-9-18(10-12(11)8-17)13-5-6-14(16(20)21)15(19)7-13/h5-7,9-10,19H,2-4H2,1H3,(H,20,21)
InChIKeyIFZIPYWLVUUWDL-UHFFFAOYSA-N
XLogP3.10
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-butyl-4-cyanopyrrol-1-yl)-2-hydroxybenzoic acid?
The IUPAC name of 4-(3-butyl-4-cyanopyrrol-1-yl)-2-hydroxybenzoic acid (CID 59477845) is 4-(3-butyl-4-cyanopyrrol-1-yl)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-(3-butyl-4-cyanopyrrol-1-yl)-2-hydroxybenzoic acid?
The canonical SMILES for 4-(3-butyl-4-cyanopyrrol-1-yl)-2-hydroxybenzoic acid is CCCCc1cn(-c2ccc(C(=O)O)c(O)c2)cc1C#N.
What is the InChIKey of 4-(3-butyl-4-cyanopyrrol-1-yl)-2-hydroxybenzoic acid?
The InChIKey is IFZIPYWLVUUWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-2-3-4-11-9-18(10-12(11)8-17)13-5-6-14(16(20)21)15(19)7-13/h5-7,9-10,19H,2-4H2,1H3,(H,20,21).
What are the key properties of 4-(3-butyl-4-cyanopyrrol-1-yl)-2-hydroxybenzoic acid?
4-(3-butyl-4-cyanopyrrol-1-yl)-2-hydroxybenzoic acid has a molecular weight of 284.32 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butyl-4-cyanopyrrol-1-yl)-2-hydroxybenzoic acid is sourced from PubChem (CID 59477845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).