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

C20H12ClN3O3 — CID 16732313

IUPAC7-chloro-2-(3-phenylprop-2-ynyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
SMILESO=c1[nH]n(CC#Cc2ccccc2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12
InChIInChI=1S/C20H12ClN3O3/c21-13-8-9-14-15(11-13)22-17-16(18(14)25)20(27)24(23-19(17)26)10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,10H2,(H,22,25)(H,23,26)
InChIKeyCDEGIIIGFZCIJQ-UHFFFAOYSA-N
MW377.79 g/mol
LogP2.24
Rot. Bonds1

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

7-chloro-2-(3-phenylprop-2-ynyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione (PubChem CID 16732313) has the molecular formula C20H12ClN3O3 and a molecular weight of 377.79 g/mol. Its IUPAC name is 7-chloro-2-(3-phenylprop-2-ynyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione.

Molecular Properties

Compound Name7-chloro-2-(3-phenylprop-2-ynyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
PubChem CID16732313
Molecular FormulaC20H12ClN3O3
Molecular Weight377.79 g/mol
Exact Mass377.06
IUPAC Name7-chloro-2-(3-phenylprop-2-ynyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
SMILESO=c1[nH]n(CC#Cc2ccccc2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12
InChIInChI=1S/C20H12ClN3O3/c21-13-8-9-14-15(11-13)22-17-16(18(14)25)20(27)24(23-19(17)26)10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,10H2,(H,22,25)(H,23,26)
InChIKeyCDEGIIIGFZCIJQ-UHFFFAOYSA-N
XLogP2.24
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.79
LogP ≤ 52.24
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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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(3-phenylprop-2-ynyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The IUPAC name of 7-chloro-2-(3-phenylprop-2-ynyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione (CID 16732313) is 7-chloro-2-(3-phenylprop-2-ynyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione.
What is the SMILES notation for 7-chloro-2-(3-phenylprop-2-ynyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The canonical SMILES for 7-chloro-2-(3-phenylprop-2-ynyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione is O=c1[nH]n(CC#Cc2ccccc2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12.
What is the InChIKey of 7-chloro-2-(3-phenylprop-2-ynyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The InChIKey is CDEGIIIGFZCIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3O3/c21-13-8-9-14-15(11-13)22-17-16(18(14)25)20(27)24(23-19(17)26)10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,10H2,(H,22,25)(H,23,26).
What are the key properties of 7-chloro-2-(3-phenylprop-2-ynyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
7-chloro-2-(3-phenylprop-2-ynyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione has a molecular weight of 377.79 g/mol, XLogP of 2.24, 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-phenylprop-2-ynyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione is sourced from PubChem (CID 16732313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).