2-tert-butyl-4-chloro-5-[[4-(6-nitro-3-pyridinyl)phenyl]methoxy]pyridazin-3-one

C20H19ClN4O4 — CID 90038797

IUPAC2-tert-butyl-4-chloro-5-[[4-(6-nitro-3-pyridinyl)phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(-c3ccc([N+](=O)[O-])nc3)cc2)c(Cl)c1=O
InChIInChI=1S/C20H19ClN4O4/c1-20(2,3)24-19(26)18(21)16(11-23-24)29-12-13-4-6-14(7-5-13)15-8-9-17(22-10-15)25(27)28/h4-11H,12H2,1-3H3
InChIKeyIXEDSPDLAPMNLE-UHFFFAOYSA-N
MW414.85 g/mol
LogP4.20
Rot. Bonds5

About 2-tert-butyl-4-chloro-5-[[4-(6-nitro-3-pyridinyl)phenyl]methoxy]pyridazin-3-one

2-tert-butyl-4-chloro-5-[[4-(6-nitro-3-pyridinyl)phenyl]methoxy]pyridazin-3-one (PubChem CID 90038797) has the molecular formula C20H19ClN4O4 and a molecular weight of 414.85 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[4-(6-nitro-3-pyridinyl)phenyl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[4-(6-nitro-3-pyridinyl)phenyl]methoxy]pyridazin-3-one
PubChem CID90038797
Molecular FormulaC20H19ClN4O4
Molecular Weight414.85 g/mol
Exact Mass414.11
IUPAC Name2-tert-butyl-4-chloro-5-[[4-(6-nitro-3-pyridinyl)phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(-c3ccc([N+](=O)[O-])nc3)cc2)c(Cl)c1=O
InChIInChI=1S/C20H19ClN4O4/c1-20(2,3)24-19(26)18(21)16(11-23-24)29-12-13-4-6-14(7-5-13)15-8-9-17(22-10-15)25(27)28/h4-11H,12H2,1-3H3
InChIKeyIXEDSPDLAPMNLE-UHFFFAOYSA-N
XLogP4.20
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 54.20
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 2-tert-butyl-4-chloro-5-[[4-(6-nitro-3-pyridinyl)phenyl]methoxy]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[4-(6-nitro-3-pyridinyl)phenyl]methoxy]pyridazin-3-one (CID 90038797) is 2-tert-butyl-4-chloro-5-[[4-(6-nitro-3-pyridinyl)phenyl]methoxy]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[4-(6-nitro-3-pyridinyl)phenyl]methoxy]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[4-(6-nitro-3-pyridinyl)phenyl]methoxy]pyridazin-3-one is CC(C)(C)n1ncc(OCc2ccc(-c3ccc([N+](=O)[O-])nc3)cc2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[4-(6-nitro-3-pyridinyl)phenyl]methoxy]pyridazin-3-one?
The InChIKey is IXEDSPDLAPMNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4/c1-20(2,3)24-19(26)18(21)16(11-23-24)29-12-13-4-6-14(7-5-13)15-8-9-17(22-10-15)25(27)28/h4-11H,12H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[4-(6-nitro-3-pyridinyl)phenyl]methoxy]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[4-(6-nitro-3-pyridinyl)phenyl]methoxy]pyridazin-3-one has a molecular weight of 414.85 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[[4-(6-nitro-3-pyridinyl)phenyl]methoxy]pyridazin-3-one is sourced from PubChem (CID 90038797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).