4-[5-(1H-pyrrol-2-yl)-1H-imidazol-2-yl]benzoic acid

C14H11N3O2 — CID 116879025

IUPAC4-[5-(1H-pyrrol-2-yl)-1H-imidazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ncc(-c3ccc[nH]3)[nH]2)cc1
InChIInChI=1S/C14H11N3O2/c18-14(19)10-5-3-9(4-6-10)13-16-8-12(17-13)11-2-1-7-15-11/h1-8,15H,(H,16,17)(H,18,19)
InChIKeyYVTIPEMWMSONDC-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.77
Rot. Bonds3

About 4-[5-(1H-pyrrol-2-yl)-1H-imidazol-2-yl]benzoic acid

4-[5-(1H-pyrrol-2-yl)-1H-imidazol-2-yl]benzoic acid (PubChem CID 116879025) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-[5-(1H-pyrrol-2-yl)-1H-imidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(1H-pyrrol-2-yl)-1H-imidazol-2-yl]benzoic acid
PubChem CID116879025
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name4-[5-(1H-pyrrol-2-yl)-1H-imidazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ncc(-c3ccc[nH]3)[nH]2)cc1
InChIInChI=1S/C14H11N3O2/c18-14(19)10-5-3-9(4-6-10)13-16-8-12(17-13)11-2-1-7-15-11/h1-8,15H,(H,16,17)(H,18,19)
InChIKeyYVTIPEMWMSONDC-UHFFFAOYSA-N
XLogP2.77
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-methyl-1H-imidazol-2-yl)benzoic acid
CID 57290207
4-[5-(3-tert-butyl-4-hydroxyphenyl)-1H-imidazol-2-yl]benzoic acid
CID 141493646
4-(1H-imidazol-2-yl)benzoic acid;hydrochloride
CID 68829715
4-(2-amino-1H-imidazol-5-yl)benzoic acid;hydrochloride
CID 69483664
1-[4-[2-(4-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethanone
CID 172808427
4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzoic acid
CID 52946057
2,5-diphenyl-1H-imidazole;2-methylbenzene-1,3-dicarboxylic acid
CID 174426614
3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]benzoic acid
CID 116879017
4-(1H-pyrrole-2-carbonyl)benzoic acid
CID 86245125
2,5-diphenyl-1H-imidazole;1H-pyrrole
CID 174802105
4-(1H-imidazol-5-yl)benzoic acid
CID 18617688
4-(4-oxo-1H-pyridin-2-yl)benzoic acid
CID 53229319

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1H-pyrrol-2-yl)-1H-imidazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(1H-pyrrol-2-yl)-1H-imidazol-2-yl]benzoic acid (CID 116879025) is 4-[5-(1H-pyrrol-2-yl)-1H-imidazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(1H-pyrrol-2-yl)-1H-imidazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(1H-pyrrol-2-yl)-1H-imidazol-2-yl]benzoic acid is O=C(O)c1ccc(-c2ncc(-c3ccc[nH]3)[nH]2)cc1.
What is the InChIKey of 4-[5-(1H-pyrrol-2-yl)-1H-imidazol-2-yl]benzoic acid?
The InChIKey is YVTIPEMWMSONDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c18-14(19)10-5-3-9(4-6-10)13-16-8-12(17-13)11-2-1-7-15-11/h1-8,15H,(H,16,17)(H,18,19).
What are the key properties of 4-[5-(1H-pyrrol-2-yl)-1H-imidazol-2-yl]benzoic acid?
4-[5-(1H-pyrrol-2-yl)-1H-imidazol-2-yl]benzoic acid has a molecular weight of 253.26 g/mol, XLogP of 2.77, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1H-pyrrol-2-yl)-1H-imidazol-2-yl]benzoic acid is sourced from PubChem (CID 116879025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).