2,3,3a,4-tetrahydro-1H-indene-2-carboxylic acid

C10H12O2 — CID 141380689

IUPAC2,3,3a,4-tetrahydro-1H-indene-2-carboxylic acid
SMILESO=C(O)C1CC2=CC=CCC2C1
InChIInChI=1S/C10H12O2/c11-10(12)9-5-7-3-1-2-4-8(7)6-9/h1-3,8-9H,4-6H2,(H,11,12)
InChIKeyVELVBWGYHSSHMS-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.98
Rot. Bonds1

About 2,3,3a,4-tetrahydro-1H-indene-2-carboxylic acid

2,3,3a,4-tetrahydro-1H-indene-2-carboxylic acid (PubChem CID 141380689) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 2,3,3a,4-tetrahydro-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name2,3,3a,4-tetrahydro-1H-indene-2-carboxylic acid
PubChem CID141380689
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name2,3,3a,4-tetrahydro-1H-indene-2-carboxylic acid
SMILESO=C(O)C1CC2=CC=CCC2C1
InChIInChI=1S/C10H12O2/c11-10(12)9-5-7-3-1-2-4-8(7)6-9/h1-3,8-9H,4-6H2,(H,11,12)
InChIKeyVELVBWGYHSSHMS-UHFFFAOYSA-N
XLogP1.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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1-hydroxy-3,4,4a,5-tetrahydro-2H-quinoline-2-carboxylic acid
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2,3,3a,4,5,6-hexahydro-1H-indene-5-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4-tetrahydro-1H-indene-2-carboxylic acid?
The IUPAC name of 2,3,3a,4-tetrahydro-1H-indene-2-carboxylic acid (CID 141380689) is 2,3,3a,4-tetrahydro-1H-indene-2-carboxylic acid.
What is the SMILES notation for 2,3,3a,4-tetrahydro-1H-indene-2-carboxylic acid?
The canonical SMILES for 2,3,3a,4-tetrahydro-1H-indene-2-carboxylic acid is O=C(O)C1CC2=CC=CCC2C1.
What is the InChIKey of 2,3,3a,4-tetrahydro-1H-indene-2-carboxylic acid?
The InChIKey is VELVBWGYHSSHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c11-10(12)9-5-7-3-1-2-4-8(7)6-9/h1-3,8-9H,4-6H2,(H,11,12).
What are the key properties of 2,3,3a,4-tetrahydro-1H-indene-2-carboxylic acid?
2,3,3a,4-tetrahydro-1H-indene-2-carboxylic acid has a molecular weight of 164.20 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4-tetrahydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 141380689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).