methyl 1-(2-bromo-4-nitrophenyl)-4-oxopyridazine-3-carboxylate

C12H8BrN3O5 — CID 63980657

IUPACmethyl 1-(2-bromo-4-nitrophenyl)-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2Br)ccc1=O
InChIInChI=1S/C12H8BrN3O5/c1-21-12(18)11-10(17)4-5-15(14-11)9-3-2-7(16(19)20)6-8(9)13/h2-6H,1H3
InChIKeyQRRBXUPTULQYDB-UHFFFAOYSA-N
MW354.12 g/mol
LogP1.69
Rot. Bonds3

About methyl 1-(2-bromo-4-nitrophenyl)-4-oxopyridazine-3-carboxylate

methyl 1-(2-bromo-4-nitrophenyl)-4-oxopyridazine-3-carboxylate (PubChem CID 63980657) has the molecular formula C12H8BrN3O5 and a molecular weight of 354.12 g/mol. Its IUPAC name is methyl 1-(2-bromo-4-nitrophenyl)-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-bromo-4-nitrophenyl)-4-oxopyridazine-3-carboxylate
PubChem CID63980657
Molecular FormulaC12H8BrN3O5
Molecular Weight354.12 g/mol
Exact Mass352.96
IUPAC Namemethyl 1-(2-bromo-4-nitrophenyl)-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2Br)ccc1=O
InChIInChI=1S/C12H8BrN3O5/c1-21-12(18)11-10(17)4-5-15(14-11)9-3-2-7(16(19)20)6-8(9)13/h2-6H,1H3
InChIKeyQRRBXUPTULQYDB-UHFFFAOYSA-N
XLogP1.69
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 51.69
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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Related Compounds

methyl 1-(4-fluoro-2-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 63981095
1-(2-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
CID 63951819
methyl 1-(3-fluoro-5-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 107335673
methyl 1-(4-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate
CID 63953235
methyl 1-(3-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 63982812
methyl 5-nitro-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate
CID 167343145
methyl 1-(4-fluoro-3-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 63981311
methyl 5-nitro-2-(1,2,4-triazol-1-yl)benzoate
CID 122619408
methyl 1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate
CID 63953640
1-(2-bromo-4-nitrophenyl)imidazole
CID 1475101
methyl 1-(4-chlorophenyl)-4-oxopyridazine-3-carboxylate
CID 2764302
ethyl 1-(5-bromo-2,4-difluorophenyl)-4-oxopyridazine-3-carboxylate
CID 102855148

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-bromo-4-nitrophenyl)-4-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 1-(2-bromo-4-nitrophenyl)-4-oxopyridazine-3-carboxylate (CID 63980657) is methyl 1-(2-bromo-4-nitrophenyl)-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-bromo-4-nitrophenyl)-4-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 1-(2-bromo-4-nitrophenyl)-4-oxopyridazine-3-carboxylate is COC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2Br)ccc1=O.
What is the InChIKey of methyl 1-(2-bromo-4-nitrophenyl)-4-oxopyridazine-3-carboxylate?
The InChIKey is QRRBXUPTULQYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O5/c1-21-12(18)11-10(17)4-5-15(14-11)9-3-2-7(16(19)20)6-8(9)13/h2-6H,1H3.
What are the key properties of methyl 1-(2-bromo-4-nitrophenyl)-4-oxopyridazine-3-carboxylate?
methyl 1-(2-bromo-4-nitrophenyl)-4-oxopyridazine-3-carboxylate has a molecular weight of 354.12 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-bromo-4-nitrophenyl)-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 63980657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).