perylene-3-carboxylic acid

C21H12O2 — CID 10990114

IUPACperylene-3-carboxylic acid
SMILESO=C(O)c1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C21H12O2/c22-21(23)18-11-10-17-14-7-2-5-12-4-1-6-13(19(12)14)15-8-3-9-16(18)20(15)17/h1-11H,(H,22,23)
InChIKeyIIZGWPQZWKLJOI-UHFFFAOYSA-N
MW296.33 g/mol
LogP5.44
Rot. Bonds1

About perylene-3-carboxylic acid

perylene-3-carboxylic acid (PubChem CID 10990114) has the molecular formula C21H12O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is perylene-3-carboxylic acid.

Molecular Properties

Compound Nameperylene-3-carboxylic acid
PubChem CID10990114
Molecular FormulaC21H12O2
Molecular Weight296.33 g/mol
Exact Mass296.08
IUPAC Nameperylene-3-carboxylic acid
SMILESO=C(O)c1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C21H12O2/c22-21(23)18-11-10-17-14-7-2-5-12-4-1-6-13(19(12)14)15-8-3-9-16(18)20(15)17/h1-11H,(H,22,23)
InChIKeyIIZGWPQZWKLJOI-UHFFFAOYSA-N
XLogP5.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.33
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of perylene-3-carboxylic acid?
The IUPAC name of perylene-3-carboxylic acid (CID 10990114) is perylene-3-carboxylic acid.
What is the SMILES notation for perylene-3-carboxylic acid?
The canonical SMILES for perylene-3-carboxylic acid is O=C(O)c1ccc2c3cccc4cccc(c5cccc1c52)c43.
What is the InChIKey of perylene-3-carboxylic acid?
The InChIKey is IIZGWPQZWKLJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12O2/c22-21(23)18-11-10-17-14-7-2-5-12-4-1-6-13(19(12)14)15-8-3-9-16(18)20(15)17/h1-11H,(H,22,23).
What are the key properties of perylene-3-carboxylic acid?
perylene-3-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 5.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for perylene-3-carboxylic acid is sourced from PubChem (CID 10990114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).