3,4-dihydro-1H-isochromene-1-carboxylic acid

C10H10O3 — CID 3157295

IUPAC3,4-dihydro-1H-isochromene-1-carboxylic acid
SMILESO=C(O)C1OCCc2ccccc21
InChIInChI=1S/C10H10O3/c11-10(12)9-8-4-2-1-3-7(8)5-6-13-9/h1-4,9H,5-6H2,(H,11,12)
InChIKeyZHCPCHSZBGPHCK-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.38
Rot. Bonds1

About 3,4-dihydro-1H-isochromene-1-carboxylic acid

3,4-dihydro-1H-isochromene-1-carboxylic acid (PubChem CID 3157295) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromene-1-carboxylic acid.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromene-1-carboxylic acid
PubChem CID3157295
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name3,4-dihydro-1H-isochromene-1-carboxylic acid
SMILESO=C(O)C1OCCc2ccccc21
InChIInChI=1S/C10H10O3/c11-10(12)9-8-4-2-1-3-7(8)5-6-13-9/h1-4,9H,5-6H2,(H,11,12)
InChIKeyZHCPCHSZBGPHCK-UHFFFAOYSA-N
XLogP1.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromene-1-carboxylic acid?
The IUPAC name of 3,4-dihydro-1H-isochromene-1-carboxylic acid (CID 3157295) is 3,4-dihydro-1H-isochromene-1-carboxylic acid.
What is the SMILES notation for 3,4-dihydro-1H-isochromene-1-carboxylic acid?
The canonical SMILES for 3,4-dihydro-1H-isochromene-1-carboxylic acid is O=C(O)C1OCCc2ccccc21.
What is the InChIKey of 3,4-dihydro-1H-isochromene-1-carboxylic acid?
The InChIKey is ZHCPCHSZBGPHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c11-10(12)9-8-4-2-1-3-7(8)5-6-13-9/h1-4,9H,5-6H2,(H,11,12).
What are the key properties of 3,4-dihydro-1H-isochromene-1-carboxylic acid?
3,4-dihydro-1H-isochromene-1-carboxylic acid has a molecular weight of 178.19 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isochromene-1-carboxylic acid is sourced from PubChem (CID 3157295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).