1,1,2-trimethyl-3H-isoindole-4-carboxylic acid

C12H15NO2 — CID 175349699

IUPAC1,1,2-trimethyl-3H-isoindole-4-carboxylic acid
SMILESCN1Cc2c(C(=O)O)cccc2C1(C)C
InChIInChI=1S/C12H15NO2/c1-12(2)10-6-4-5-8(11(14)15)9(10)7-13(12)3/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeySVHSNYQXLNBHCJ-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.07
Rot. Bonds1

About 1,1,2-trimethyl-3H-isoindole-4-carboxylic acid

1,1,2-trimethyl-3H-isoindole-4-carboxylic acid (PubChem CID 175349699) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 1,1,2-trimethyl-3H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name1,1,2-trimethyl-3H-isoindole-4-carboxylic acid
PubChem CID175349699
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name1,1,2-trimethyl-3H-isoindole-4-carboxylic acid
SMILESCN1Cc2c(C(=O)O)cccc2C1(C)C
InChIInChI=1S/C12H15NO2/c1-12(2)10-6-4-5-8(11(14)15)9(10)7-13(12)3/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeySVHSNYQXLNBHCJ-UHFFFAOYSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,2-trimethyl-3H-isoindole-4-carboxamide
CID 175542528
1,1-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindole-4-carboxylic acid
CID 146198534
1,1-dimethyl-2,3-dihydroindene-4-carboxylic acid
CID 600258
2-[[3-hydroxy-6-(trifluoromethyl)-2-pyridinyl]iminomethyl]-1,1-dimethyl-3H-isoindole-4-carboxylic acid
CID 146198551
2-hydroxy-3-(2-methyl-1,3-dioxolan-2-yl)benzoic acid
CID 71325821
3,3,4-trimethyl-2-oxo-1H-quinoxaline-5-carboxylic acid
CID 112577474
2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid
CID 19780143
9,10-dihydroanthracene-1,5-dicarboxylic acid
CID 69239993
3-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzoic acid
CID 102745199
2-(2-aminoethyl)-1,3-dihydroisoindole-4-carboxylic acid
CID 164660426
2-hydroxybenzene-1,3-dicarboxylic acid;methane
CID 174853771
2-amino-3-(3,3,4-trimethylpiperazin-1-yl)benzoic acid
CID 115546139

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trimethyl-3H-isoindole-4-carboxylic acid?
The IUPAC name of 1,1,2-trimethyl-3H-isoindole-4-carboxylic acid (CID 175349699) is 1,1,2-trimethyl-3H-isoindole-4-carboxylic acid.
What is the SMILES notation for 1,1,2-trimethyl-3H-isoindole-4-carboxylic acid?
The canonical SMILES for 1,1,2-trimethyl-3H-isoindole-4-carboxylic acid is CN1Cc2c(C(=O)O)cccc2C1(C)C.
What is the InChIKey of 1,1,2-trimethyl-3H-isoindole-4-carboxylic acid?
The InChIKey is SVHSNYQXLNBHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-12(2)10-6-4-5-8(11(14)15)9(10)7-13(12)3/h4-6H,7H2,1-3H3,(H,14,15).
What are the key properties of 1,1,2-trimethyl-3H-isoindole-4-carboxylic acid?
1,1,2-trimethyl-3H-isoindole-4-carboxylic acid has a molecular weight of 205.26 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trimethyl-3H-isoindole-4-carboxylic acid is sourced from PubChem (CID 175349699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).