4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoic acid

C19H12ClN3O5 — CID 16732311

IUPAC4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)cc1
InChIInChI=1S/C19H12ClN3O5/c20-11-5-6-12-13(7-11)21-15-14(16(12)24)18(26)23(22-17(15)25)8-9-1-3-10(4-2-9)19(27)28/h1-7H,8H2,(H,21,24)(H,22,25)(H,27,28)
InChIKeyAMJKUJGIZICZSB-UHFFFAOYSA-N
MW397.77 g/mol
LogP1.93
Rot. Bonds3

About 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoic acid

4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoic acid (PubChem CID 16732311) has the molecular formula C19H12ClN3O5 and a molecular weight of 397.77 g/mol. Its IUPAC name is 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoic acid
PubChem CID16732311
Molecular FormulaC19H12ClN3O5
Molecular Weight397.77 g/mol
Exact Mass397.05
IUPAC Name4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)cc1
InChIInChI=1S/C19H12ClN3O5/c20-11-5-6-12-13(7-11)21-15-14(16(12)24)18(26)23(22-17(15)25)8-9-1-3-10(4-2-9)19(27)28/h1-7H,8H2,(H,21,24)(H,22,25)(H,27,28)
InChIKeyAMJKUJGIZICZSB-UHFFFAOYSA-N
XLogP1.93
TPSA125.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.77
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoic acid?
The IUPAC name of 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoic acid (CID 16732311) is 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoic acid is O=C(O)c1ccc(Cn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)cc1.
What is the InChIKey of 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoic acid?
The InChIKey is AMJKUJGIZICZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O5/c20-11-5-6-12-13(7-11)21-15-14(16(12)24)18(26)23(22-17(15)25)8-9-1-3-10(4-2-9)19(27)28/h1-7H,8H2,(H,21,24)(H,22,25)(H,27,28).
What are the key properties of 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoic acid?
4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoic acid has a molecular weight of 397.77 g/mol, XLogP of 1.93, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoic acid is sourced from PubChem (CID 16732311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).