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

C22H16N2O2 — CID 126115370

IUPAC3-[2-(naphthalen-1-yliminomethyl)pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cccc2/C=N/c2cccc3ccccc23)c1
InChIInChI=1S/C22H16N2O2/c25-22(26)17-8-3-9-18(14-17)24-13-5-10-19(24)15-23-21-12-4-7-16-6-1-2-11-20(16)21/h1-15H,(H,25,26)/b23-15+
InChIKeyXAYNLBQFLULCGP-HZHRSRAPSA-N
MW340.38 g/mol
LogP5.08
Rot. Bonds4

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

3-[2-(naphthalen-1-yliminomethyl)pyrrol-1-yl]benzoic acid (PubChem CID 126115370) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[2-(naphthalen-1-yliminomethyl)pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(naphthalen-1-yliminomethyl)pyrrol-1-yl]benzoic acid
PubChem CID126115370
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC Name3-[2-(naphthalen-1-yliminomethyl)pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cccc2/C=N/c2cccc3ccccc23)c1
InChIInChI=1S/C22H16N2O2/c25-22(26)17-8-3-9-18(14-17)24-13-5-10-19(24)15-23-21-12-4-7-16-6-1-2-11-20(16)21/h1-15H,(H,25,26)/b23-15+
InChIKeyXAYNLBQFLULCGP-HZHRSRAPSA-N
XLogP5.08
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.38
LogP ≤ 55.08
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-(phenyliminomethyl)pyrrol-1-yl]benzoic acid
CID 126095422
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-[(2-methoxyphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126228929
4-chloro-3-[[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzoic acid
CID 1278922
3-(1-cyanoisoindol-2-yl)benzoic acid
CID 14513500
3-[2-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126081987
4-[2-[(3-ethoxycarbonylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126231982
3-[2-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126106901
2-naphthalen-1-yl-N-[(E)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]acetamide
CID 21374423
4-[2-[(4-methoxycarbonyl-2-methylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126261923

Frequently Asked Questions

What is the IUPAC name of 3-[2-(naphthalen-1-yliminomethyl)pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-(naphthalen-1-yliminomethyl)pyrrol-1-yl]benzoic acid (CID 126115370) is 3-[2-(naphthalen-1-yliminomethyl)pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-(naphthalen-1-yliminomethyl)pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-(naphthalen-1-yliminomethyl)pyrrol-1-yl]benzoic acid is O=C(O)c1cccc(-n2cccc2/C=N/c2cccc3ccccc23)c1.
What is the InChIKey of 3-[2-(naphthalen-1-yliminomethyl)pyrrol-1-yl]benzoic acid?
The InChIKey is XAYNLBQFLULCGP-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H16N2O2/c25-22(26)17-8-3-9-18(14-17)24-13-5-10-19(24)15-23-21-12-4-7-16-6-1-2-11-20(16)21/h1-15H,(H,25,26)/b23-15+.
What are the key properties of 3-[2-(naphthalen-1-yliminomethyl)pyrrol-1-yl]benzoic acid?
3-[2-(naphthalen-1-yliminomethyl)pyrrol-1-yl]benzoic acid has a molecular weight of 340.38 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(naphthalen-1-yliminomethyl)pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126115370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).