methyl 1-(3,5-dichlorophenyl)-4-oxopyridazine-3-carboxylate

C12H8Cl2N2O3 — CID 63953847

IUPACmethyl 1-(3,5-dichlorophenyl)-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cc(Cl)cc(Cl)c2)ccc1=O
InChIInChI=1S/C12H8Cl2N2O3/c1-19-12(18)11-10(17)2-3-16(15-11)9-5-7(13)4-8(14)6-9/h2-6H,1H3
InChIKeyDWRVOJXZVMDGGP-UHFFFAOYSA-N
MW299.11 g/mol
LogP2.33
Rot. Bonds2

About methyl 1-(3,5-dichlorophenyl)-4-oxopyridazine-3-carboxylate

methyl 1-(3,5-dichlorophenyl)-4-oxopyridazine-3-carboxylate (PubChem CID 63953847) has the molecular formula C12H8Cl2N2O3 and a molecular weight of 299.11 g/mol. Its IUPAC name is methyl 1-(3,5-dichlorophenyl)-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,5-dichlorophenyl)-4-oxopyridazine-3-carboxylate
PubChem CID63953847
Molecular FormulaC12H8Cl2N2O3
Molecular Weight299.11 g/mol
Exact Mass297.99
IUPAC Namemethyl 1-(3,5-dichlorophenyl)-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cc(Cl)cc(Cl)c2)ccc1=O
InChIInChI=1S/C12H8Cl2N2O3/c1-19-12(18)11-10(17)2-3-16(15-11)9-5-7(13)4-8(14)6-9/h2-6H,1H3
InChIKeyDWRVOJXZVMDGGP-UHFFFAOYSA-N
XLogP2.33
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.11
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,5-dichlorophenyl)-4-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 1-(3,5-dichlorophenyl)-4-oxopyridazine-3-carboxylate (CID 63953847) is methyl 1-(3,5-dichlorophenyl)-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 1-(3,5-dichlorophenyl)-4-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 1-(3,5-dichlorophenyl)-4-oxopyridazine-3-carboxylate is COC(=O)c1nn(-c2cc(Cl)cc(Cl)c2)ccc1=O.
What is the InChIKey of methyl 1-(3,5-dichlorophenyl)-4-oxopyridazine-3-carboxylate?
The InChIKey is DWRVOJXZVMDGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O3/c1-19-12(18)11-10(17)2-3-16(15-11)9-5-7(13)4-8(14)6-9/h2-6H,1H3.
What are the key properties of methyl 1-(3,5-dichlorophenyl)-4-oxopyridazine-3-carboxylate?
methyl 1-(3,5-dichlorophenyl)-4-oxopyridazine-3-carboxylate has a molecular weight of 299.11 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,5-dichlorophenyl)-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 63953847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).