3-[2-[(E)-(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]benzoic acid

C19H16N4O3 — CID 6888997

IUPAC3-[2-[(E)-(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]benzoic acid
SMILESO=C(N/N=C/c1cccn1-c1cccc(C(=O)O)c1)Nc1ccccc1
InChIInChI=1S/C19H16N4O3/c24-18(25)14-6-4-9-16(12-14)23-11-5-10-17(23)13-20-22-19(26)21-15-7-2-1-3-8-15/h1-13H,(H,24,25)(H2,21,22,26)/b20-13+
InChIKeyFHFKVPIBQXEBBQ-DEDYPNTBSA-N
MW348.36 g/mol
LogP3.33
Rot. Bonds5

About 3-[2-[(E)-(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]benzoic acid

3-[2-[(E)-(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]benzoic acid (PubChem CID 6888997) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is 3-[2-[(E)-(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(E)-(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]benzoic acid
PubChem CID6888997
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name3-[2-[(E)-(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]benzoic acid
SMILESO=C(N/N=C/c1cccn1-c1cccc(C(=O)O)c1)Nc1ccccc1
InChIInChI=1S/C19H16N4O3/c24-18(25)14-6-4-9-16(12-14)23-11-5-10-17(23)13-20-22-19(26)21-15-7-2-1-3-8-15/h1-13H,(H,24,25)(H2,21,22,26)/b20-13+
InChIKeyFHFKVPIBQXEBBQ-DEDYPNTBSA-N
XLogP3.33
TPSA95.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[(E)-(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]benzoic acid (CID 6888997) is 3-[2-[(E)-(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(E)-(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[(E)-(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]benzoic acid is O=C(N/N=C/c1cccn1-c1cccc(C(=O)O)c1)Nc1ccccc1.
What is the InChIKey of 3-[2-[(E)-(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is FHFKVPIBQXEBBQ-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H16N4O3/c24-18(25)14-6-4-9-16(12-14)23-11-5-10-17(23)13-20-22-19(26)21-15-7-2-1-3-8-15/h1-13H,(H,24,25)(H2,21,22,26)/b20-13+.
What are the key properties of 3-[2-[(E)-(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]benzoic acid?
3-[2-[(E)-(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 348.36 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 6888997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).