3-acridin-9-ylpropanoic acid

C16H13NO2 — CID 3159766

IUPAC3-acridin-9-ylpropanoic acid
SMILESO=C(O)CCc1c2ccccc2nc2ccccc12
InChIInChI=1S/C16H13NO2/c18-16(19)10-9-11-12-5-1-3-7-14(12)17-15-8-4-2-6-13(11)15/h1-8H,9-10H2,(H,18,19)
InChIKeyIXQDDWNYDRVIHS-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.41
Rot. Bonds3

About 3-acridin-9-ylpropanoic acid

3-acridin-9-ylpropanoic acid (PubChem CID 3159766) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-acridin-9-ylpropanoic acid.

Molecular Properties

Compound Name3-acridin-9-ylpropanoic acid
PubChem CID3159766
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Name3-acridin-9-ylpropanoic acid
SMILESO=C(O)CCc1c2ccccc2nc2ccccc12
InChIInChI=1S/C16H13NO2/c18-16(19)10-9-11-12-5-1-3-7-14(12)17-15-8-4-2-6-13(11)15/h1-8H,9-10H2,(H,18,19)
InChIKeyIXQDDWNYDRVIHS-UHFFFAOYSA-N
XLogP3.41
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acridin-9-ylpropanoic acid?
The IUPAC name of 3-acridin-9-ylpropanoic acid (CID 3159766) is 3-acridin-9-ylpropanoic acid.
What is the SMILES notation for 3-acridin-9-ylpropanoic acid?
The canonical SMILES for 3-acridin-9-ylpropanoic acid is O=C(O)CCc1c2ccccc2nc2ccccc12.
What is the InChIKey of 3-acridin-9-ylpropanoic acid?
The InChIKey is IXQDDWNYDRVIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c18-16(19)10-9-11-12-5-1-3-7-14(12)17-15-8-4-2-6-13(11)15/h1-8H,9-10H2,(H,18,19).
What are the key properties of 3-acridin-9-ylpropanoic acid?
3-acridin-9-ylpropanoic acid has a molecular weight of 251.29 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acridin-9-ylpropanoic acid is sourced from PubChem (CID 3159766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).