2-hydroxy-1,1,3,3-tetramethylbenzo[f]isoindole-6-carboxylic acid

C17H19NO3 — CID 71160053

IUPAC2-hydroxy-1,1,3,3-tetramethylbenzo[f]isoindole-6-carboxylic acid
SMILESCC1(C)c2cc3ccc(C(=O)O)cc3cc2C(C)(C)N1O
InChIInChI=1S/C17H19NO3/c1-16(2)13-8-10-5-6-11(15(19)20)7-12(10)9-14(13)17(3,4)18(16)21/h5-9,21H,1-4H3,(H,19,20)
InChIKeyJXHMMHXXOGYBRR-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.71
Rot. Bonds1

About 2-hydroxy-1,1,3,3-tetramethylbenzo[f]isoindole-6-carboxylic acid

2-hydroxy-1,1,3,3-tetramethylbenzo[f]isoindole-6-carboxylic acid (PubChem CID 71160053) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-hydroxy-1,1,3,3-tetramethylbenzo[f]isoindole-6-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-1,1,3,3-tetramethylbenzo[f]isoindole-6-carboxylic acid
PubChem CID71160053
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name2-hydroxy-1,1,3,3-tetramethylbenzo[f]isoindole-6-carboxylic acid
SMILESCC1(C)c2cc3ccc(C(=O)O)cc3cc2C(C)(C)N1O
InChIInChI=1S/C17H19NO3/c1-16(2)13-8-10-5-6-11(15(19)20)7-12(10)9-14(13)17(3,4)18(16)21/h5-9,21H,1-4H3,(H,19,20)
InChIKeyJXHMMHXXOGYBRR-UHFFFAOYSA-N
XLogP3.71
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1,1,3,3-tetramethylbenzo[f]isoindole-6-carboxylic acid?
The IUPAC name of 2-hydroxy-1,1,3,3-tetramethylbenzo[f]isoindole-6-carboxylic acid (CID 71160053) is 2-hydroxy-1,1,3,3-tetramethylbenzo[f]isoindole-6-carboxylic acid.
What is the SMILES notation for 2-hydroxy-1,1,3,3-tetramethylbenzo[f]isoindole-6-carboxylic acid?
The canonical SMILES for 2-hydroxy-1,1,3,3-tetramethylbenzo[f]isoindole-6-carboxylic acid is CC1(C)c2cc3ccc(C(=O)O)cc3cc2C(C)(C)N1O.
What is the InChIKey of 2-hydroxy-1,1,3,3-tetramethylbenzo[f]isoindole-6-carboxylic acid?
The InChIKey is JXHMMHXXOGYBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-16(2)13-8-10-5-6-11(15(19)20)7-12(10)9-14(13)17(3,4)18(16)21/h5-9,21H,1-4H3,(H,19,20).
What are the key properties of 2-hydroxy-1,1,3,3-tetramethylbenzo[f]isoindole-6-carboxylic acid?
2-hydroxy-1,1,3,3-tetramethylbenzo[f]isoindole-6-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 3.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1,1,3,3-tetramethylbenzo[f]isoindole-6-carboxylic acid is sourced from PubChem (CID 71160053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).