tert-butyl N-(3,6-dichloropyridazin-4-yl)-N-(2-methylprop-2-enyl)carbamate

C13H17Cl2N3O2 — CID 86724012

IUPACtert-butyl N-(3,6-dichloropyridazin-4-yl)-N-(2-methylprop-2-enyl)carbamate
SMILESC=C(C)CN(C(=O)OC(C)(C)C)c1cc(Cl)nnc1Cl
InChIInChI=1S/C13H17Cl2N3O2/c1-8(2)7-18(12(19)20-13(3,4)5)9-6-10(14)16-17-11(9)15/h6H,1,7H2,2-5H3
InChIKeyMWGZIFVHROAJFU-UHFFFAOYSA-N
MW318.20 g/mol
LogP4.10
Rot. Bonds3

About tert-butyl N-(3,6-dichloropyridazin-4-yl)-N-(2-methylprop-2-enyl)carbamate

tert-butyl N-(3,6-dichloropyridazin-4-yl)-N-(2-methylprop-2-enyl)carbamate (PubChem CID 86724012) has the molecular formula C13H17Cl2N3O2 and a molecular weight of 318.20 g/mol. Its IUPAC name is tert-butyl N-(3,6-dichloropyridazin-4-yl)-N-(2-methylprop-2-enyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3,6-dichloropyridazin-4-yl)-N-(2-methylprop-2-enyl)carbamate
PubChem CID86724012
Molecular FormulaC13H17Cl2N3O2
Molecular Weight318.20 g/mol
Exact Mass317.07
IUPAC Nametert-butyl N-(3,6-dichloropyridazin-4-yl)-N-(2-methylprop-2-enyl)carbamate
SMILESC=C(C)CN(C(=O)OC(C)(C)C)c1cc(Cl)nnc1Cl
InChIInChI=1S/C13H17Cl2N3O2/c1-8(2)7-18(12(19)20-13(3,4)5)9-6-10(14)16-17-11(9)15/h6H,1,7H2,2-5H3
InChIKeyMWGZIFVHROAJFU-UHFFFAOYSA-N
XLogP4.10
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,6-dichloropyridazin-4-yl)-N-(2-methylprop-2-enyl)carbamate?
The IUPAC name of tert-butyl N-(3,6-dichloropyridazin-4-yl)-N-(2-methylprop-2-enyl)carbamate (CID 86724012) is tert-butyl N-(3,6-dichloropyridazin-4-yl)-N-(2-methylprop-2-enyl)carbamate.
What is the SMILES notation for tert-butyl N-(3,6-dichloropyridazin-4-yl)-N-(2-methylprop-2-enyl)carbamate?
The canonical SMILES for tert-butyl N-(3,6-dichloropyridazin-4-yl)-N-(2-methylprop-2-enyl)carbamate is C=C(C)CN(C(=O)OC(C)(C)C)c1cc(Cl)nnc1Cl.
What is the InChIKey of tert-butyl N-(3,6-dichloropyridazin-4-yl)-N-(2-methylprop-2-enyl)carbamate?
The InChIKey is MWGZIFVHROAJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3O2/c1-8(2)7-18(12(19)20-13(3,4)5)9-6-10(14)16-17-11(9)15/h6H,1,7H2,2-5H3.
What are the key properties of tert-butyl N-(3,6-dichloropyridazin-4-yl)-N-(2-methylprop-2-enyl)carbamate?
tert-butyl N-(3,6-dichloropyridazin-4-yl)-N-(2-methylprop-2-enyl)carbamate has a molecular weight of 318.20 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,6-dichloropyridazin-4-yl)-N-(2-methylprop-2-enyl)carbamate is sourced from PubChem (CID 86724012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).