4-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrrol-1-yl]benzoic acid

C19H14N4O3 — CID 50887904

IUPAC4-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cccc2/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C19H14N4O3/c24-18(25)12-3-6-14(7-4-12)23-9-1-2-15(23)11-20-13-5-8-16-17(10-13)22-19(26)21-16/h1-11H,(H,24,25)(H2,21,22,26)/b20-11+
InChIKeyGIJHDNOOBKDRTM-RGVLZGJSSA-N
MW346.35 g/mol
LogP3.10
Rot. Bonds4

About 4-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrrol-1-yl]benzoic acid

4-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrrol-1-yl]benzoic acid (PubChem CID 50887904) has the molecular formula C19H14N4O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 4-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrrol-1-yl]benzoic acid
PubChem CID50887904
Molecular FormulaC19H14N4O3
Molecular Weight346.35 g/mol
Exact Mass346.11
IUPAC Name4-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cccc2/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C19H14N4O3/c24-18(25)12-3-6-14(7-4-12)23-9-1-2-15(23)11-20-13-5-8-16-17(10-13)22-19(26)21-16/h1-11H,(H,24,25)(H2,21,22,26)/b20-11+
InChIKeyGIJHDNOOBKDRTM-RGVLZGJSSA-N
XLogP3.10
TPSA103.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(4-bromophenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126258705
4-[2-[(3-ethoxycarbonylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126231982
3-[2-(phenyliminomethyl)pyrrol-1-yl]benzoic acid
CID 126095422
1-[4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]phenyl]ethanone
CID 126028963
4-[2-[(2-methoxyphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126228929
4-chloro-3-[[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzoic acid
CID 1278922
4-[2-[(4-methoxycarbonyl-2-methylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126261923
methyl 4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzoate
CID 126028649
3-[2-[(4-chloro-3-nitrophenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126112313
4-[2-[(Z)-[(3,5-dibromo-2-hydroxybenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126256937
5-[(4-tert-butylphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 671066
4-[2-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126256508

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrrol-1-yl]benzoic acid (CID 50887904) is 4-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrrol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cccc2/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc1.
What is the InChIKey of 4-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrrol-1-yl]benzoic acid?
The InChIKey is GIJHDNOOBKDRTM-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H14N4O3/c24-18(25)12-3-6-14(7-4-12)23-9-1-2-15(23)11-20-13-5-8-16-17(10-13)22-19(26)21-16/h1-11H,(H,24,25)(H2,21,22,26)/b20-11+.
What are the key properties of 4-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrrol-1-yl]benzoic acid?
4-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrrol-1-yl]benzoic acid has a molecular weight of 346.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 50887904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).