methyl 2-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-4-yl]acetate

C12H16ClN3O4 — CID 164525057

IUPACmethyl 2-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-4-yl]acetate
SMILESCOC(=O)Cc1cc(NC(=O)OC(C)(C)C)nnc1Cl
InChIInChI=1S/C12H16ClN3O4/c1-12(2,3)20-11(18)14-8-5-7(6-9(17)19-4)10(13)16-15-8/h5H,6H2,1-4H3,(H,14,15,18)
InChIKeyWMWCYPZOEHGCSD-UHFFFAOYSA-N
MW301.73 g/mol
LogP2.19
Rot. Bonds3

About methyl 2-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-4-yl]acetate

methyl 2-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-4-yl]acetate (PubChem CID 164525057) has the molecular formula C12H16ClN3O4 and a molecular weight of 301.73 g/mol. Its IUPAC name is methyl 2-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-4-yl]acetate
PubChem CID164525057
Molecular FormulaC12H16ClN3O4
Molecular Weight301.73 g/mol
Exact Mass301.08
IUPAC Namemethyl 2-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-4-yl]acetate
SMILESCOC(=O)Cc1cc(NC(=O)OC(C)(C)C)nnc1Cl
InChIInChI=1S/C12H16ClN3O4/c1-12(2,3)20-11(18)14-8-5-7(6-9(17)19-4)10(13)16-15-8/h5H,6H2,1-4H3,(H,14,15,18)
InChIKeyWMWCYPZOEHGCSD-UHFFFAOYSA-N
XLogP2.19
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-(6-chloropyridazin-3-yl)carbamate
CID 57415766
tert-butyl N-[6-(difluoromethyl)-5-methoxypyridazin-3-yl]carbamate
CID 164537024
methyl 2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate
CID 146241727
tert-butyl N-(6-chloro-2-methoxypyrimidin-4-yl)carbamate
CID 144985934
tert-butyl N-(6-formyl-5-methoxypyridazin-3-yl)carbamate
CID 164537142
methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate
CID 53401501
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoate
CID 22063539
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]acetate
CID 22349665
tert-butyl N-[4-(hydroxymethyl)quinolin-2-yl]carbamate
CID 118669396
methyl 2-[2-amino-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate
CID 19698379
tert-butyl N-[6-chloro-4-(hydroxymethyl)-3-pyridinyl]carbamate
CID 131744150

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-4-yl]acetate?
The IUPAC name of methyl 2-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-4-yl]acetate (CID 164525057) is methyl 2-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-4-yl]acetate.
What is the SMILES notation for methyl 2-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-4-yl]acetate?
The canonical SMILES for methyl 2-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-4-yl]acetate is COC(=O)Cc1cc(NC(=O)OC(C)(C)C)nnc1Cl.
What is the InChIKey of methyl 2-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-4-yl]acetate?
The InChIKey is WMWCYPZOEHGCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4/c1-12(2,3)20-11(18)14-8-5-7(6-9(17)19-4)10(13)16-15-8/h5H,6H2,1-4H3,(H,14,15,18).
What are the key properties of methyl 2-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-4-yl]acetate?
methyl 2-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-4-yl]acetate has a molecular weight of 301.73 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-4-yl]acetate is sourced from PubChem (CID 164525057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).