6-methoxy-1-methylsulfanyl-4-(4-nitrophenyl)phthalazine

C16H13N3O3S — CID 10860411

IUPAC6-methoxy-1-methylsulfanyl-4-(4-nitrophenyl)phthalazine
SMILESCOc1ccc2c(SC)nnc(-c3ccc([N+](=O)[O-])cc3)c2c1
InChIInChI=1S/C16H13N3O3S/c1-22-12-7-8-13-14(9-12)15(17-18-16(13)23-2)10-3-5-11(6-4-10)19(20)21/h3-9H,1-2H3
InChIKeyFTTSQDZTNFZACF-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.94
Rot. Bonds4

About 6-methoxy-1-methylsulfanyl-4-(4-nitrophenyl)phthalazine

6-methoxy-1-methylsulfanyl-4-(4-nitrophenyl)phthalazine (PubChem CID 10860411) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 6-methoxy-1-methylsulfanyl-4-(4-nitrophenyl)phthalazine.

Molecular Properties

Compound Name6-methoxy-1-methylsulfanyl-4-(4-nitrophenyl)phthalazine
PubChem CID10860411
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name6-methoxy-1-methylsulfanyl-4-(4-nitrophenyl)phthalazine
SMILESCOc1ccc2c(SC)nnc(-c3ccc([N+](=O)[O-])cc3)c2c1
InChIInChI=1S/C16H13N3O3S/c1-22-12-7-8-13-14(9-12)15(17-18-16(13)23-2)10-3-5-11(6-4-10)19(20)21/h3-9H,1-2H3
InChIKeyFTTSQDZTNFZACF-UHFFFAOYSA-N
XLogP3.94
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-4-methylsulfanyl-6-nitroquinazoline
CID 629928
7-methoxy-3-(4-methoxyphenyl)-4-nitroisoquinolin-1-amine
CID 67404437
1,3-dimethoxy-5-(4-nitrophenyl)benzene
CID 101434697
2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
6-methoxy-3-(4-nitrophenyl)-1H-quinoxalin-2-one
CID 134852700
1,4-dimethoxy-2-(4-nitrophenoxy)benzene
CID 58929090
2-(4-methoxyphenyl)-4-(4-nitrophenyl)pyridine
CID 141380203
1-(2,4-dinitrophenyl)sulfanyl-4-phenylphthalazine
CID 9334816
4-chloro-6-methoxy-1-(4-methylphenyl)phthalazine
CID 86612224
6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole
CID 10563883
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 6413593
5-methoxy-2-(4-nitrophenyl)-1-benzofuran
CID 11680584

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-methylsulfanyl-4-(4-nitrophenyl)phthalazine?
The IUPAC name of 6-methoxy-1-methylsulfanyl-4-(4-nitrophenyl)phthalazine (CID 10860411) is 6-methoxy-1-methylsulfanyl-4-(4-nitrophenyl)phthalazine.
What is the SMILES notation for 6-methoxy-1-methylsulfanyl-4-(4-nitrophenyl)phthalazine?
The canonical SMILES for 6-methoxy-1-methylsulfanyl-4-(4-nitrophenyl)phthalazine is COc1ccc2c(SC)nnc(-c3ccc([N+](=O)[O-])cc3)c2c1.
What is the InChIKey of 6-methoxy-1-methylsulfanyl-4-(4-nitrophenyl)phthalazine?
The InChIKey is FTTSQDZTNFZACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-22-12-7-8-13-14(9-12)15(17-18-16(13)23-2)10-3-5-11(6-4-10)19(20)21/h3-9H,1-2H3.
What are the key properties of 6-methoxy-1-methylsulfanyl-4-(4-nitrophenyl)phthalazine?
6-methoxy-1-methylsulfanyl-4-(4-nitrophenyl)phthalazine has a molecular weight of 327.37 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-methylsulfanyl-4-(4-nitrophenyl)phthalazine is sourced from PubChem (CID 10860411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).