methyl 1-(4-methylphenyl)-4,6-dinitroindazole-3-carboxylate

C16H12N4O6 — CID 10893635

IUPACmethyl 1-(4-methylphenyl)-4,6-dinitroindazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(C)cc2)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c12
InChIInChI=1S/C16H12N4O6/c1-9-3-5-10(6-4-9)18-12-7-11(19(22)23)8-13(20(24)25)14(12)15(17-18)16(21)26-2/h3-8H,1-2H3
InChIKeySGYGLIDIXSPICR-UHFFFAOYSA-N
MW356.29 g/mol
LogP2.94
Rot. Bonds4

About methyl 1-(4-methylphenyl)-4,6-dinitroindazole-3-carboxylate

methyl 1-(4-methylphenyl)-4,6-dinitroindazole-3-carboxylate (PubChem CID 10893635) has the molecular formula C16H12N4O6 and a molecular weight of 356.29 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)-4,6-dinitroindazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)-4,6-dinitroindazole-3-carboxylate
PubChem CID10893635
Molecular FormulaC16H12N4O6
Molecular Weight356.29 g/mol
Exact Mass356.08
IUPAC Namemethyl 1-(4-methylphenyl)-4,6-dinitroindazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(C)cc2)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c12
InChIInChI=1S/C16H12N4O6/c1-9-3-5-10(6-4-9)18-12-7-11(19(22)23)8-13(20(24)25)14(12)15(17-18)16(21)26-2/h3-8H,1-2H3
InChIKeySGYGLIDIXSPICR-UHFFFAOYSA-N
XLogP2.94
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-(4-methylphenyl)-4,6-dinitroindazole
CID 3981439
methyl 1-(3-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 63982812
1-hydroxy-2-(4-methoxyphenyl)-N-(4-methylphenyl)-4,6-dinitroindazol-3-imine;methanol
CID 21179214
methyl 5-amino-1-(3-fluoro-5-nitrophenyl)-2-methylimidazole-4-carboxylate
CID 107335574
2-(4-methylphenyl)-4,6-dinitroindazole
CID 626844
methyl 5-benzoyl-1-(4-nitrophenyl)thieno[3,2-d]pyrazole-3-carboxylate
CID 50905425
methyl 5-amino-1-(4-methylphenyl)-4-propylpyrazole-3-carboxylate
CID 165485600
N-(2-methoxy-5-nitrophenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 46253954
2-(4-methylphenyl)-1,3,5-trinitrobenzene
CID 22342000
methyl 1-(3-fluoro-5-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 107335673
1-methoxy-4,6-dinitro-3-phenylindole
CID 101390993
methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate
CID 1279660

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylphenyl)-4,6-dinitroindazole-3-carboxylate?
The IUPAC name of methyl 1-(4-methylphenyl)-4,6-dinitroindazole-3-carboxylate (CID 10893635) is methyl 1-(4-methylphenyl)-4,6-dinitroindazole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-methylphenyl)-4,6-dinitroindazole-3-carboxylate?
The canonical SMILES for methyl 1-(4-methylphenyl)-4,6-dinitroindazole-3-carboxylate is COC(=O)c1nn(-c2ccc(C)cc2)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c12.
What is the InChIKey of methyl 1-(4-methylphenyl)-4,6-dinitroindazole-3-carboxylate?
The InChIKey is SGYGLIDIXSPICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O6/c1-9-3-5-10(6-4-9)18-12-7-11(19(22)23)8-13(20(24)25)14(12)15(17-18)16(21)26-2/h3-8H,1-2H3.
What are the key properties of methyl 1-(4-methylphenyl)-4,6-dinitroindazole-3-carboxylate?
methyl 1-(4-methylphenyl)-4,6-dinitroindazole-3-carboxylate has a molecular weight of 356.29 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylphenyl)-4,6-dinitroindazole-3-carboxylate is sourced from PubChem (CID 10893635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).