4-chloro-2-(propoxymethylideneamino)benzoic acid

C11H12ClNO3 — CID 142633892

IUPAC4-chloro-2-(propoxymethylideneamino)benzoic acid
SMILESCCCO/C=N/c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C11H12ClNO3/c1-2-5-16-7-13-10-6-8(12)3-4-9(10)11(14)15/h3-4,6-7H,2,5H2,1H3,(H,14,15)/b13-7+
InChIKeyMODOGFJAVARSDG-NTUHNPAUSA-N
MW241.67 g/mol
LogP3.12
Rot. Bonds5

About 4-chloro-2-(propoxymethylideneamino)benzoic acid

4-chloro-2-(propoxymethylideneamino)benzoic acid (PubChem CID 142633892) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 4-chloro-2-(propoxymethylideneamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(propoxymethylideneamino)benzoic acid
PubChem CID142633892
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name4-chloro-2-(propoxymethylideneamino)benzoic acid
SMILESCCCO/C=N/c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C11H12ClNO3/c1-2-5-16-7-13-10-6-8(12)3-4-9(10)11(14)15/h3-4,6-7H,2,5H2,1H3,(H,14,15)/b13-7+
InChIKeyMODOGFJAVARSDG-NTUHNPAUSA-N
XLogP3.12
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(2-propoxyphenoxy)benzoic acid
CID 63082699
2-(ethoxymethylideneamino)-5-nitrobenzoic acid
CID 142633894
methyl 4-chloro-2-[(2-ethoxy-2-oxoethylidene)amino]benzoate
CID 22446694
4-chloro-2-(dipropylamino)benzoic acid
CID 63515020
propyl 2-amino-4-chlorobenzoate
CID 28690133
propyl 2,5-dichlorobenzoate
CID 43389536
propyl 2-bromo-4-chlorobenzoate
CID 103766992
2-acetyl-5-chlorobenzoic acid
CID 11229391
4-chloro-2-methylbenzoic acid;ethane
CID 145482472
4-chloro-2-(3-propoxypropylcarbamoylamino)benzoic acid
CID 82942351
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
2-butylsulfanyl-4-chlorobenzoic acid
CID 63083046

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(propoxymethylideneamino)benzoic acid?
The IUPAC name of 4-chloro-2-(propoxymethylideneamino)benzoic acid (CID 142633892) is 4-chloro-2-(propoxymethylideneamino)benzoic acid.
What is the SMILES notation for 4-chloro-2-(propoxymethylideneamino)benzoic acid?
The canonical SMILES for 4-chloro-2-(propoxymethylideneamino)benzoic acid is CCCO/C=N/c1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-(propoxymethylideneamino)benzoic acid?
The InChIKey is MODOGFJAVARSDG-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-2-5-16-7-13-10-6-8(12)3-4-9(10)11(14)15/h3-4,6-7H,2,5H2,1H3,(H,14,15)/b13-7+.
What are the key properties of 4-chloro-2-(propoxymethylideneamino)benzoic acid?
4-chloro-2-(propoxymethylideneamino)benzoic acid has a molecular weight of 241.67 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(propoxymethylideneamino)benzoic acid is sourced from PubChem (CID 142633892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).