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

C18H22ClN3O4 — CID 130429689

IUPAC2-tert-butyl-4-chloro-5-[[4-(2-nitrosoethoxymethyl)phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(COCCN=O)cc2)c(Cl)c1=O
InChIInChI=1S/C18H22ClN3O4/c1-18(2,3)22-17(23)16(19)15(10-20-22)26-12-14-6-4-13(5-7-14)11-25-9-8-21-24/h4-7,10H,8-9,11-12H2,1-3H3
InChIKeyLVCOJMOJYCXMRR-UHFFFAOYSA-N
MW379.84 g/mol
LogP3.51
Rot. Bonds8

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

2-tert-butyl-4-chloro-5-[[4-(2-nitrosoethoxymethyl)phenyl]methoxy]pyridazin-3-one (PubChem CID 130429689) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[4-(2-nitrosoethoxymethyl)phenyl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[4-(2-nitrosoethoxymethyl)phenyl]methoxy]pyridazin-3-one
PubChem CID130429689
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC Name2-tert-butyl-4-chloro-5-[[4-(2-nitrosoethoxymethyl)phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(COCCN=O)cc2)c(Cl)c1=O
InChIInChI=1S/C18H22ClN3O4/c1-18(2,3)22-17(23)16(19)15(10-20-22)26-12-14-6-4-13(5-7-14)11-25-9-8-21-24/h4-7,10H,8-9,11-12H2,1-3H3
InChIKeyLVCOJMOJYCXMRR-UHFFFAOYSA-N
XLogP3.51
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[[4-(2-nitrosoethoxymethyl)phenyl]methoxy]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[4-(2-nitrosoethoxymethyl)phenyl]methoxy]pyridazin-3-one (CID 130429689) is 2-tert-butyl-4-chloro-5-[[4-(2-nitrosoethoxymethyl)phenyl]methoxy]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[4-(2-nitrosoethoxymethyl)phenyl]methoxy]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[4-(2-nitrosoethoxymethyl)phenyl]methoxy]pyridazin-3-one is CC(C)(C)n1ncc(OCc2ccc(COCCN=O)cc2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[4-(2-nitrosoethoxymethyl)phenyl]methoxy]pyridazin-3-one?
The InChIKey is LVCOJMOJYCXMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c1-18(2,3)22-17(23)16(19)15(10-20-22)26-12-14-6-4-13(5-7-14)11-25-9-8-21-24/h4-7,10H,8-9,11-12H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[4-(2-nitrosoethoxymethyl)phenyl]methoxy]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[4-(2-nitrosoethoxymethyl)phenyl]methoxy]pyridazin-3-one has a molecular weight of 379.84 g/mol, XLogP of 3.51, 8 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-(2-nitrosoethoxymethyl)phenyl]methoxy]pyridazin-3-one is sourced from PubChem (CID 130429689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).