4-(1-benzyl-5-cyanopyrrol-3-yl)benzoic acid

C19H14N2O2 — CID 45376631

IUPAC4-(1-benzyl-5-cyanopyrrol-3-yl)benzoic acid
SMILESN#Cc1cc(-c2ccc(C(=O)O)cc2)cn1Cc1ccccc1
InChIInChI=1S/C19H14N2O2/c20-11-18-10-17(15-6-8-16(9-7-15)19(22)23)13-21(18)12-14-4-2-1-3-5-14/h1-10,13H,12H2,(H,22,23)
InChIKeyQIOFMIIESIBFGZ-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.77
Rot. Bonds4

About 4-(1-benzyl-5-cyanopyrrol-3-yl)benzoic acid

4-(1-benzyl-5-cyanopyrrol-3-yl)benzoic acid (PubChem CID 45376631) has the molecular formula C19H14N2O2 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-(1-benzyl-5-cyanopyrrol-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(1-benzyl-5-cyanopyrrol-3-yl)benzoic acid
PubChem CID45376631
Molecular FormulaC19H14N2O2
Molecular Weight302.33 g/mol
Exact Mass302.11
IUPAC Name4-(1-benzyl-5-cyanopyrrol-3-yl)benzoic acid
SMILESN#Cc1cc(-c2ccc(C(=O)O)cc2)cn1Cc1ccccc1
InChIInChI=1S/C19H14N2O2/c20-11-18-10-17(15-6-8-16(9-7-15)19(22)23)13-21(18)12-14-4-2-1-3-5-14/h1-10,13H,12H2,(H,22,23)
InChIKeyQIOFMIIESIBFGZ-UHFFFAOYSA-N
XLogP3.77
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-6-cyano-4-oxopyridine-3-carboxylic acid
CID 70608832
4-[(3-cyano-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 107017483
4-[(4-formyl-2-phenylimidazol-1-yl)methyl]benzoic acid
CID 10590748
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
4-(4-chloro-3-cyanophenyl)benzoic acid
CID 53218381
1-[(3-cyanophenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 82902720
N-hydroxy-4-[[4-(4-hydroxyphenyl)-2-phenylpyrrol-1-yl]methyl]benzamide
CID 141296678
1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
CID 25030432
sodium;hydride;4-phenylbenzoic acid
CID 173392993
potassium;hydride;4-phenylbenzoic acid
CID 173045180
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
1-benzyl-5-bromo-2-oxopyridine-3-carbonitrile
CID 130561396

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzyl-5-cyanopyrrol-3-yl)benzoic acid?
The IUPAC name of 4-(1-benzyl-5-cyanopyrrol-3-yl)benzoic acid (CID 45376631) is 4-(1-benzyl-5-cyanopyrrol-3-yl)benzoic acid.
What is the SMILES notation for 4-(1-benzyl-5-cyanopyrrol-3-yl)benzoic acid?
The canonical SMILES for 4-(1-benzyl-5-cyanopyrrol-3-yl)benzoic acid is N#Cc1cc(-c2ccc(C(=O)O)cc2)cn1Cc1ccccc1.
What is the InChIKey of 4-(1-benzyl-5-cyanopyrrol-3-yl)benzoic acid?
The InChIKey is QIOFMIIESIBFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2/c20-11-18-10-17(15-6-8-16(9-7-15)19(22)23)13-21(18)12-14-4-2-1-3-5-14/h1-10,13H,12H2,(H,22,23).
What are the key properties of 4-(1-benzyl-5-cyanopyrrol-3-yl)benzoic acid?
4-(1-benzyl-5-cyanopyrrol-3-yl)benzoic acid has a molecular weight of 302.33 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzyl-5-cyanopyrrol-3-yl)benzoic acid is sourced from PubChem (CID 45376631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).