4,5-dichloro-2-[4-[(6-nitro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]pyridazin-3-one

C18H12Cl2N4O5S — CID 31535113

IUPAC4,5-dichloro-2-[4-[(6-nitro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C18H12Cl2N4O5S/c19-15-10-21-23(18(25)17(15)20)12-3-5-14(6-4-12)30(28,29)22-8-7-11-1-2-13(24(26)27)9-16(11)22/h1-6,9-10H,7-8H2
InChIKeyZZHKKGWFUZNFNN-UHFFFAOYSA-N
MW467.29 g/mol
LogP3.20
Rot. Bonds4

About 4,5-dichloro-2-[4-[(6-nitro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]pyridazin-3-one

4,5-dichloro-2-[4-[(6-nitro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]pyridazin-3-one (PubChem CID 31535113) has the molecular formula C18H12Cl2N4O5S and a molecular weight of 467.29 g/mol. Its IUPAC name is 4,5-dichloro-2-[4-[(6-nitro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[4-[(6-nitro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]pyridazin-3-one
PubChem CID31535113
Molecular FormulaC18H12Cl2N4O5S
Molecular Weight467.29 g/mol
Exact Mass465.99
IUPAC Name4,5-dichloro-2-[4-[(6-nitro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C18H12Cl2N4O5S/c19-15-10-21-23(18(25)17(15)20)12-3-5-14(6-4-12)30(28,29)22-8-7-11-1-2-13(24(26)27)9-16(11)22/h1-6,9-10H,7-8H2
InChIKeyZZHKKGWFUZNFNN-UHFFFAOYSA-N
XLogP3.20
TPSA115.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[4-[(6-nitro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[4-[(6-nitro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]pyridazin-3-one (CID 31535113) is 4,5-dichloro-2-[4-[(6-nitro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[4-[(6-nitro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[4-[(6-nitro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]pyridazin-3-one is O=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of 4,5-dichloro-2-[4-[(6-nitro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]pyridazin-3-one?
The InChIKey is ZZHKKGWFUZNFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4O5S/c19-15-10-21-23(18(25)17(15)20)12-3-5-14(6-4-12)30(28,29)22-8-7-11-1-2-13(24(26)27)9-16(11)22/h1-6,9-10H,7-8H2.
What are the key properties of 4,5-dichloro-2-[4-[(6-nitro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]pyridazin-3-one?
4,5-dichloro-2-[4-[(6-nitro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]pyridazin-3-one has a molecular weight of 467.29 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[4-[(6-nitro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]pyridazin-3-one is sourced from PubChem (CID 31535113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).