7-chloro-2-[3-(2-chlorophenyl)prop-2-ynyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione

C20H11Cl2N3O3 — CID 10295135

IUPAC7-chloro-2-[3-(2-chlorophenyl)prop-2-ynyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
SMILESO=c1[nH]n(CC#Cc2ccccc2Cl)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12
InChIInChI=1S/C20H11Cl2N3O3/c21-12-7-8-13-15(10-12)23-17-16(18(13)26)20(28)25(24-19(17)27)9-3-5-11-4-1-2-6-14(11)22/h1-2,4,6-8,10H,9H2,(H,23,26)(H,24,27)
InChIKeyQAHZQBBHSWLLGG-UHFFFAOYSA-N
MW412.23 g/mol
LogP2.89
Rot. Bonds1

About 7-chloro-2-[3-(2-chlorophenyl)prop-2-ynyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione

7-chloro-2-[3-(2-chlorophenyl)prop-2-ynyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione (PubChem CID 10295135) has the molecular formula C20H11Cl2N3O3 and a molecular weight of 412.23 g/mol. Its IUPAC name is 7-chloro-2-[3-(2-chlorophenyl)prop-2-ynyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione.

Molecular Properties

Compound Name7-chloro-2-[3-(2-chlorophenyl)prop-2-ynyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
PubChem CID10295135
Molecular FormulaC20H11Cl2N3O3
Molecular Weight412.23 g/mol
Exact Mass411.02
IUPAC Name7-chloro-2-[3-(2-chlorophenyl)prop-2-ynyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
SMILESO=c1[nH]n(CC#Cc2ccccc2Cl)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12
InChIInChI=1S/C20H11Cl2N3O3/c21-12-7-8-13-15(10-12)23-17-16(18(13)26)20(28)25(24-19(17)27)9-3-5-11-4-1-2-6-14(11)22/h1-2,4,6-8,10H,9H2,(H,23,26)(H,24,27)
InChIKeyQAHZQBBHSWLLGG-UHFFFAOYSA-N
XLogP2.89
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]-N-(2-methoxyethyl)benzamide
CID 16732312
7-Chloro-2-(3-phenylprop-2-ynyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 16732313
1-Tert-butyl-3-[3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]urea
CID 16733482
7,9-dichloro-3,5-dihydro-2H-pyridazino[4,5-b]quinoline-1,4,10-trione
CID 18929959
3-[4-[(7-Chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-1,1-dimethylurea
CID 10114130
1-[4-[(7-Chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-3-phenylurea
CID 10117127
7-Chloro-2-(4-phenylbut-3-yn-2-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 16732314
2-But-3-yn-2-yl-7-chloro-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 16733655
2-(3-chloro-9-oxoacridin-10-yl)-N-(3-chlorophenyl)acetamide
CID 22330394
3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]-N-ethoxy-N-methylbenzamide
CID 44425022
N-(3-aminopropyl)-7-chloro-4-oxo-1-(3-phenylpropyl)quinoline-3-carboxamide;hydrochloride
CID 137652417
N-(3-aminopropyl)-1-benzyl-7-chloro-4-oxoquinoline-3-carboxamide;hydrochloride
CID 137660407

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[3-(2-chlorophenyl)prop-2-ynyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The IUPAC name of 7-chloro-2-[3-(2-chlorophenyl)prop-2-ynyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione (CID 10295135) is 7-chloro-2-[3-(2-chlorophenyl)prop-2-ynyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione.
What is the SMILES notation for 7-chloro-2-[3-(2-chlorophenyl)prop-2-ynyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The canonical SMILES for 7-chloro-2-[3-(2-chlorophenyl)prop-2-ynyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione is O=c1[nH]n(CC#Cc2ccccc2Cl)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12.
What is the InChIKey of 7-chloro-2-[3-(2-chlorophenyl)prop-2-ynyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The InChIKey is QAHZQBBHSWLLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2N3O3/c21-12-7-8-13-15(10-12)23-17-16(18(13)26)20(28)25(24-19(17)27)9-3-5-11-4-1-2-6-14(11)22/h1-2,4,6-8,10H,9H2,(H,23,26)(H,24,27).
What are the key properties of 7-chloro-2-[3-(2-chlorophenyl)prop-2-ynyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
7-chloro-2-[3-(2-chlorophenyl)prop-2-ynyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione has a molecular weight of 412.23 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[3-(2-chlorophenyl)prop-2-ynyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione is sourced from PubChem (CID 10295135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).