sodium 7-chloro-2-(4-methoxy-2-methylphenyl)-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-olate

C19H13ClN3NaO4 — CID 23697239

IUPACsodium 7-chloro-2-(4-methoxy-2-methylphenyl)-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-olate
SMILESCOc1ccc(-n2nc([O-])c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)c(C)c1.[Na+]
InChIInChI=1S/C19H14ClN3O4.Na/c1-9-7-11(27-2)4-6-14(9)23-19(26)15-16(18(25)22-23)21-13-8-10(20)3-5-12(13)17(15)24;/h3-8H,1-2H3,(H,21,24)(H,22,25);/q;+1/p-1
InChIKeyBRZZJWQVXFMHIU-UHFFFAOYSA-M
MW405.77 g/mol
LogP-0.72
Rot. Bonds2

About sodium 7-chloro-2-(4-methoxy-2-methylphenyl)-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-olate

sodium 7-chloro-2-(4-methoxy-2-methylphenyl)-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-olate (PubChem CID 23697239) has the molecular formula C19H13ClN3NaO4 and a molecular weight of 405.77 g/mol. Its IUPAC name is sodium 7-chloro-2-(4-methoxy-2-methylphenyl)-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-olate.

Molecular Properties

Compound Namesodium 7-chloro-2-(4-methoxy-2-methylphenyl)-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-olate
PubChem CID23697239
Molecular FormulaC19H13ClN3NaO4
Molecular Weight405.77 g/mol
Exact Mass405.05
IUPAC Namesodium 7-chloro-2-(4-methoxy-2-methylphenyl)-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-olate
SMILESCOc1ccc(-n2nc([O-])c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)c(C)c1.[Na+]
InChIInChI=1S/C19H14ClN3O4.Na/c1-9-7-11(27-2)4-6-14(9)23-19(26)15-16(18(25)22-23)21-13-8-10(20)3-5-12(13)17(15)24;/h3-8H,1-2H3,(H,21,24)(H,22,25);/q;+1/p-1
InChIKeyBRZZJWQVXFMHIU-UHFFFAOYSA-M
XLogP-0.72
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.77
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium 7-chloro-2-(4-methoxy-2-methylphenyl)-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-olate with MolForge

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Related Compounds

7-chloro-3-(3-methoxyphenyl)-2,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 22006225
7-chloro-2-[2-(4-methoxyanilino)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 22006279
(7-chloro-1,4-dimethyl-9H-carbazol-3-yl)-(4-methoxyphenyl)methanone
CID 71699522
7-chloro-2-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-pyrazolo[3,4-c][1]benzazepine-1-carbaldehyde
CID 18358913
O-[4-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)phenyl] methanethioate
CID 23215621
3-chloro-8-methoxy-11,12-dihydroindolo[2,3-a]carbazole
CID 10758096
[7-chloro-2-[1-(6-methyl-2-pyridinyl)ethyl]-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate
CID 91516685
4-(4-methoxy-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 50968338
methyl 4-[1-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)ethyl]benzoate
CID 10180799
8-chloro-4-iodo-3-methoxy-1H-1-benzazepine-2,5-dione
CID 18980002
1-(4-chloro-2-methylphenyl)-3-(2,4-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3922797
1,6-dichloro-4-nitro-10H-acridin-9-one
CID 154120208

Frequently Asked Questions

What is the IUPAC name of sodium 7-chloro-2-(4-methoxy-2-methylphenyl)-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-olate?
The IUPAC name of sodium 7-chloro-2-(4-methoxy-2-methylphenyl)-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-olate (CID 23697239) is sodium 7-chloro-2-(4-methoxy-2-methylphenyl)-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-olate.
What is the SMILES notation for sodium 7-chloro-2-(4-methoxy-2-methylphenyl)-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-olate?
The canonical SMILES for sodium 7-chloro-2-(4-methoxy-2-methylphenyl)-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-olate is COc1ccc(-n2nc([O-])c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)c(C)c1.[Na+].
What is the InChIKey of sodium 7-chloro-2-(4-methoxy-2-methylphenyl)-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-olate?
The InChIKey is BRZZJWQVXFMHIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14ClN3O4.Na/c1-9-7-11(27-2)4-6-14(9)23-19(26)15-16(18(25)22-23)21-13-8-10(20)3-5-12(13)17(15)24;/h3-8H,1-2H3,(H,21,24)(H,22,25);/q;+1/p-1.
What are the key properties of sodium 7-chloro-2-(4-methoxy-2-methylphenyl)-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-olate?
sodium 7-chloro-2-(4-methoxy-2-methylphenyl)-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-olate has a molecular weight of 405.77 g/mol, XLogP of -0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7-chloro-2-(4-methoxy-2-methylphenyl)-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-olate is sourced from PubChem (CID 23697239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).