2-chloro-5-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid

C15H15ClN2O2 — CID 50853916

IUPAC2-chloro-5-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid
SMILESCC(C)n1ccc(/C=N/c2ccc(Cl)c(C(=O)O)c2)c1
InChIInChI=1S/C15H15ClN2O2/c1-10(2)18-6-5-11(9-18)8-17-12-3-4-14(16)13(7-12)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-8+
InChIKeyPGSYHBXERXGYIO-CAOOACKPSA-N
MW290.75 g/mol
LogP4.17
Rot. Bonds4

About 2-chloro-5-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid

2-chloro-5-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid (PubChem CID 50853916) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is 2-chloro-5-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid
PubChem CID50853916
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Name2-chloro-5-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid
SMILESCC(C)n1ccc(/C=N/c2ccc(Cl)c(C(=O)O)c2)c1
InChIInChI=1S/C15H15ClN2O2/c1-10(2)18-6-5-11(9-18)8-17-12-3-4-14(16)13(7-12)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-8+
InChIKeyPGSYHBXERXGYIO-CAOOACKPSA-N
XLogP4.17
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 54.17
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-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid
CID 50854230
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
N-(4-butylphenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine
CID 50853887
methyl 2-methyl-3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoate
CID 50854253
[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]urea
CID 50853959
N-(2,4-dimethylphenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine
CID 50853689
5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-chlorobenzoic acid
CID 126391337
5-[[2-[(1S)-1-carboxyethoxy]-3-methoxyphenyl]methylideneamino]-2-chlorobenzoic acid
CID 126238876
2-chloro-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]benzoic acid
CID 126091921
2-chloro-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]benzoic acid
CID 126193203
5-[(2-chlorophenyl)methylideneamino]-2-hydroxybenzoic acid
CID 17384577

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid?
The IUPAC name of 2-chloro-5-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid (CID 50853916) is 2-chloro-5-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid is CC(C)n1ccc(/C=N/c2ccc(Cl)c(C(=O)O)c2)c1.
What is the InChIKey of 2-chloro-5-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid?
The InChIKey is PGSYHBXERXGYIO-CAOOACKPSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-10(2)18-6-5-11(9-18)8-17-12-3-4-14(16)13(7-12)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-8+.
What are the key properties of 2-chloro-5-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid?
2-chloro-5-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid has a molecular weight of 290.75 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 50853916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).