1-hydroxy-3-(4-methylphenyl)iminoindene-2-carboxylic acid

C17H13NO3 — CID 135899441

IUPAC1-hydroxy-3-(4-methylphenyl)iminoindene-2-carboxylic acid
SMILESCc1ccc(/N=C2/C(C(=O)O)=C(O)c3ccccc32)cc1
InChIInChI=1S/C17H13NO3/c1-10-6-8-11(9-7-10)18-15-12-4-2-3-5-13(12)16(19)14(15)17(20)21/h2-9,19H,1H3,(H,20,21)/b18-15+
InChIKeyBCHMARGLHOICJC-OBGWFSINSA-N
MW279.30 g/mol
LogP3.48
Rot. Bonds2

About 1-hydroxy-3-(4-methylphenyl)iminoindene-2-carboxylic acid

1-hydroxy-3-(4-methylphenyl)iminoindene-2-carboxylic acid (PubChem CID 135899441) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-hydroxy-3-(4-methylphenyl)iminoindene-2-carboxylic acid.

Molecular Properties

Compound Name1-hydroxy-3-(4-methylphenyl)iminoindene-2-carboxylic acid
PubChem CID135899441
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name1-hydroxy-3-(4-methylphenyl)iminoindene-2-carboxylic acid
SMILESCc1ccc(/N=C2/C(C(=O)O)=C(O)c3ccccc32)cc1
InChIInChI=1S/C17H13NO3/c1-10-6-8-11(9-7-10)18-15-12-4-2-3-5-13(12)16(19)14(15)17(20)21/h2-9,19H,1H3,(H,20,21)/b18-15+
InChIKeyBCHMARGLHOICJC-OBGWFSINSA-N
XLogP3.48
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-(4-methylphenyl)iminoindene-2-carboxylic acid?
The IUPAC name of 1-hydroxy-3-(4-methylphenyl)iminoindene-2-carboxylic acid (CID 135899441) is 1-hydroxy-3-(4-methylphenyl)iminoindene-2-carboxylic acid.
What is the SMILES notation for 1-hydroxy-3-(4-methylphenyl)iminoindene-2-carboxylic acid?
The canonical SMILES for 1-hydroxy-3-(4-methylphenyl)iminoindene-2-carboxylic acid is Cc1ccc(/N=C2/C(C(=O)O)=C(O)c3ccccc32)cc1.
What is the InChIKey of 1-hydroxy-3-(4-methylphenyl)iminoindene-2-carboxylic acid?
The InChIKey is BCHMARGLHOICJC-OBGWFSINSA-N. The full InChI is InChI=1S/C17H13NO3/c1-10-6-8-11(9-7-10)18-15-12-4-2-3-5-13(12)16(19)14(15)17(20)21/h2-9,19H,1H3,(H,20,21)/b18-15+.
What are the key properties of 1-hydroxy-3-(4-methylphenyl)iminoindene-2-carboxylic acid?
1-hydroxy-3-(4-methylphenyl)iminoindene-2-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-(4-methylphenyl)iminoindene-2-carboxylic acid is sourced from PubChem (CID 135899441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).