3,6-dihydropyrene-1-carboxylic acid

C17H12O2 — CID 134381149

IUPAC3,6-dihydropyrene-1-carboxylic acid
SMILESO=C(O)C1=CCc2ccc3c4c(ccc1c24)C=CC3
InChIInChI=1S/C17H12O2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1,3-6,8-9H,2,7H2,(H,18,19)
InChIKeyOANICKOYWSLUDF-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.43
Rot. Bonds1

About 3,6-dihydropyrene-1-carboxylic acid

3,6-dihydropyrene-1-carboxylic acid (PubChem CID 134381149) has the molecular formula C17H12O2 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3,6-dihydropyrene-1-carboxylic acid.

Molecular Properties

Compound Name3,6-dihydropyrene-1-carboxylic acid
PubChem CID134381149
Molecular FormulaC17H12O2
Molecular Weight248.28 g/mol
Exact Mass248.08
IUPAC Name3,6-dihydropyrene-1-carboxylic acid
SMILESO=C(O)C1=CCc2ccc3c4c(ccc1c24)C=CC3
InChIInChI=1S/C17H12O2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1,3-6,8-9H,2,7H2,(H,18,19)
InChIKeyOANICKOYWSLUDF-UHFFFAOYSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,6-dihydropyrene-1-carboxylic acid?
The IUPAC name of 3,6-dihydropyrene-1-carboxylic acid (CID 134381149) is 3,6-dihydropyrene-1-carboxylic acid.
What is the SMILES notation for 3,6-dihydropyrene-1-carboxylic acid?
The canonical SMILES for 3,6-dihydropyrene-1-carboxylic acid is O=C(O)C1=CCc2ccc3c4c(ccc1c24)C=CC3.
What is the InChIKey of 3,6-dihydropyrene-1-carboxylic acid?
The InChIKey is OANICKOYWSLUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1,3-6,8-9H,2,7H2,(H,18,19).
What are the key properties of 3,6-dihydropyrene-1-carboxylic acid?
3,6-dihydropyrene-1-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydropyrene-1-carboxylic acid is sourced from PubChem (CID 134381149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).