3-[2-(phenyliminomethyl)pyrrol-1-yl]benzoic acid

C18H14N2O2 — CID 126095422

IUPAC3-[2-(phenyliminomethyl)pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cccc2/C=N/c2ccccc2)c1
InChIInChI=1S/C18H14N2O2/c21-18(22)14-6-4-9-16(12-14)20-11-5-10-17(20)13-19-15-7-2-1-3-8-15/h1-13H,(H,21,22)/b19-13+
InChIKeyMTTQZTPMPJBJLS-CPNJWEJPSA-N
MW290.32 g/mol
LogP3.93
Rot. Bonds4

About 3-[2-(phenyliminomethyl)pyrrol-1-yl]benzoic acid

3-[2-(phenyliminomethyl)pyrrol-1-yl]benzoic acid (PubChem CID 126095422) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[2-(phenyliminomethyl)pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(phenyliminomethyl)pyrrol-1-yl]benzoic acid
PubChem CID126095422
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name3-[2-(phenyliminomethyl)pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cccc2/C=N/c2ccccc2)c1
InChIInChI=1S/C18H14N2O2/c21-18(22)14-6-4-9-16(12-14)20-11-5-10-17(20)13-19-15-7-2-1-3-8-15/h1-13H,(H,21,22)/b19-13+
InChIKeyMTTQZTPMPJBJLS-CPNJWEJPSA-N
XLogP3.93
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(naphthalen-1-yliminomethyl)pyrrol-1-yl]benzoic acid
CID 126115370
3-[2-[(2,4-difluorophenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126114448
3-[2-[(4-chloro-3-nitrophenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126112313
3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126092012
4-[2-[(4-bromophenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126258705
4-[2-[(3-ethoxycarbonylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126231982
1-[1-(3-bromophenyl)pyrrol-2-yl]-N-(4-phenylphenyl)methanimine
CID 126022684
3-[2-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 126097243
4-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]phenol
CID 126017200
4-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 50887904
4-chloro-3-[[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzoic acid
CID 1278922
3-[2-[(Z)-[3-[(4-carboxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 98634099

Frequently Asked Questions

What is the IUPAC name of 3-[2-(phenyliminomethyl)pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-(phenyliminomethyl)pyrrol-1-yl]benzoic acid (CID 126095422) is 3-[2-(phenyliminomethyl)pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-(phenyliminomethyl)pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-(phenyliminomethyl)pyrrol-1-yl]benzoic acid is O=C(O)c1cccc(-n2cccc2/C=N/c2ccccc2)c1.
What is the InChIKey of 3-[2-(phenyliminomethyl)pyrrol-1-yl]benzoic acid?
The InChIKey is MTTQZTPMPJBJLS-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H14N2O2/c21-18(22)14-6-4-9-16(12-14)20-11-5-10-17(20)13-19-15-7-2-1-3-8-15/h1-13H,(H,21,22)/b19-13+.
What are the key properties of 3-[2-(phenyliminomethyl)pyrrol-1-yl]benzoic acid?
3-[2-(phenyliminomethyl)pyrrol-1-yl]benzoic acid has a molecular weight of 290.32 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(phenyliminomethyl)pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126095422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).