3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid

C15H16N2O2 — CID 50854230

IUPAC3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid
SMILESCC(C)n1ccc(/C=N/c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C15H16N2O2/c1-11(2)17-7-6-12(10-17)9-16-14-5-3-4-13(8-14)15(18)19/h3-11H,1-2H3,(H,18,19)/b16-9+
InChIKeySDCOSKAFDXJSQI-CXUHLZMHSA-N
MW256.31 g/mol
LogP3.52
Rot. Bonds4

About 3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid

3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid (PubChem CID 50854230) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid
PubChem CID50854230
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid
SMILESCC(C)n1ccc(/C=N/c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C15H16N2O2/c1-11(2)17-7-6-12(10-17)9-16-14-5-3-4-13(8-14)15(18)19/h3-11H,1-2H3,(H,18,19)/b16-9+
InChIKeySDCOSKAFDXJSQI-CXUHLZMHSA-N
XLogP3.52
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 53.52
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

N-(3-chlorophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine
CID 50853687
N-(3-fluorophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine
CID 50853782
2-chloro-5-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid
CID 50853916
N-(3-nitrophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine
CID 50854313
3-[(3,4-dimethoxyphenyl)methylideneamino]benzoic acid
CID 964852
3-[[6-[(3-carboxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]benzoic acid
CID 71292598
1-[3-[[4-[(3-acetylphenyl)iminomethyl]phenyl]methylideneamino]phenyl]ethanone
CID 1272171
methyl 2-methyl-3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoate
CID 50854253
3-[(2-methoxyphenyl)methylideneamino]benzoic acid
CID 961438
3-[(3-nitrophenyl)methylideneamino]benzoic acid
CID 961392
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide
CID 50853902
[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]urea
CID 50853959

Frequently Asked Questions

What is the IUPAC name of 3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid?
The IUPAC name of 3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid (CID 50854230) is 3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid?
The canonical SMILES for 3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid is CC(C)n1ccc(/C=N/c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid?
The InChIKey is SDCOSKAFDXJSQI-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-11(2)17-7-6-12(10-17)9-16-14-5-3-4-13(8-14)15(18)19/h3-11H,1-2H3,(H,18,19)/b16-9+.
What are the key properties of 3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid?
3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid has a molecular weight of 256.31 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 50854230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).