4-(3-butyl-4-cyanopyrrol-1-yl)benzoic acid

C16H16N2O2 — CID 59477624

IUPAC4-(3-butyl-4-cyanopyrrol-1-yl)benzoic acid
SMILESCCCCc1cn(-c2ccc(C(=O)O)cc2)cc1C#N
InChIInChI=1S/C16H16N2O2/c1-2-3-4-13-10-18(11-14(13)9-17)15-7-5-12(6-8-15)16(19)20/h5-8,10-11H,2-4H2,1H3,(H,19,20)
InChIKeyCBOOZYFCWLBGKH-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.39
Rot. Bonds5

About 4-(3-butyl-4-cyanopyrrol-1-yl)benzoic acid

4-(3-butyl-4-cyanopyrrol-1-yl)benzoic acid (PubChem CID 59477624) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-(3-butyl-4-cyanopyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-butyl-4-cyanopyrrol-1-yl)benzoic acid
PubChem CID59477624
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name4-(3-butyl-4-cyanopyrrol-1-yl)benzoic acid
SMILESCCCCc1cn(-c2ccc(C(=O)O)cc2)cc1C#N
InChIInChI=1S/C16H16N2O2/c1-2-3-4-13-10-18(11-14(13)9-17)15-7-5-12(6-8-15)16(19)20/h5-8,10-11H,2-4H2,1H3,(H,19,20)
InChIKeyCBOOZYFCWLBGKH-UHFFFAOYSA-N
XLogP3.39
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-butyl-4-cyanopyrrol-1-yl)benzoic acid?
The IUPAC name of 4-(3-butyl-4-cyanopyrrol-1-yl)benzoic acid (CID 59477624) is 4-(3-butyl-4-cyanopyrrol-1-yl)benzoic acid.
What is the SMILES notation for 4-(3-butyl-4-cyanopyrrol-1-yl)benzoic acid?
The canonical SMILES for 4-(3-butyl-4-cyanopyrrol-1-yl)benzoic acid is CCCCc1cn(-c2ccc(C(=O)O)cc2)cc1C#N.
What is the InChIKey of 4-(3-butyl-4-cyanopyrrol-1-yl)benzoic acid?
The InChIKey is CBOOZYFCWLBGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-2-3-4-13-10-18(11-14(13)9-17)15-7-5-12(6-8-15)16(19)20/h5-8,10-11H,2-4H2,1H3,(H,19,20).
What are the key properties of 4-(3-butyl-4-cyanopyrrol-1-yl)benzoic acid?
4-(3-butyl-4-cyanopyrrol-1-yl)benzoic acid has a molecular weight of 268.32 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butyl-4-cyanopyrrol-1-yl)benzoic acid is sourced from PubChem (CID 59477624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).