anthra[2,1-g]cinnoline-3,10-dicarboxylic acid

C22H12N2O4 — CID 87742379

IUPACanthra[2,1-g]cinnoline-3,10-dicarboxylic acid
SMILESO=C(O)c1ccc2cc3c(ccc4cc5cc(C(=O)O)nnc5cc43)cc2c1
InChIInChI=1S/C22H12N2O4/c25-21(26)14-4-1-11-8-17-12(5-15(11)7-14)2-3-13-6-16-9-20(22(27)28)24-23-19(16)10-18(13)17/h1-10H,(H,25,26)(H,27,28)
InChIKeyOXCQYDRVFNFFQK-UHFFFAOYSA-N
MW368.35 g/mol
LogP4.49
Rot. Bonds2

About anthra[2,1-g]cinnoline-3,10-dicarboxylic acid

anthra[2,1-g]cinnoline-3,10-dicarboxylic acid (PubChem CID 87742379) has the molecular formula C22H12N2O4 and a molecular weight of 368.35 g/mol. Its IUPAC name is anthra[2,1-g]cinnoline-3,10-dicarboxylic acid.

Molecular Properties

Compound Nameanthra[2,1-g]cinnoline-3,10-dicarboxylic acid
PubChem CID87742379
Molecular FormulaC22H12N2O4
Molecular Weight368.35 g/mol
Exact Mass368.08
IUPAC Nameanthra[2,1-g]cinnoline-3,10-dicarboxylic acid
SMILESO=C(O)c1ccc2cc3c(ccc4cc5cc(C(=O)O)nnc5cc43)cc2c1
InChIInChI=1S/C22H12N2O4/c25-21(26)14-4-1-11-8-17-12(5-15(11)7-14)2-3-13-6-16-9-20(22(27)28)24-23-19(16)10-18(13)17/h1-10H,(H,25,26)(H,27,28)
InChIKeyOXCQYDRVFNFFQK-UHFFFAOYSA-N
XLogP4.49
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 anthra[2,1-g]cinnoline-3,10-dicarboxylic acid?
The IUPAC name of anthra[2,1-g]cinnoline-3,10-dicarboxylic acid (CID 87742379) is anthra[2,1-g]cinnoline-3,10-dicarboxylic acid.
What is the SMILES notation for anthra[2,1-g]cinnoline-3,10-dicarboxylic acid?
The canonical SMILES for anthra[2,1-g]cinnoline-3,10-dicarboxylic acid is O=C(O)c1ccc2cc3c(ccc4cc5cc(C(=O)O)nnc5cc43)cc2c1.
What is the InChIKey of anthra[2,1-g]cinnoline-3,10-dicarboxylic acid?
The InChIKey is OXCQYDRVFNFFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O4/c25-21(26)14-4-1-11-8-17-12(5-15(11)7-14)2-3-13-6-16-9-20(22(27)28)24-23-19(16)10-18(13)17/h1-10H,(H,25,26)(H,27,28).
What are the key properties of anthra[2,1-g]cinnoline-3,10-dicarboxylic acid?
anthra[2,1-g]cinnoline-3,10-dicarboxylic acid has a molecular weight of 368.35 g/mol, XLogP of 4.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anthra[2,1-g]cinnoline-3,10-dicarboxylic acid is sourced from PubChem (CID 87742379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).