1-methyl-4,6-dinitroindazole

C8H6N4O4 — CID 71946278

IUPAC1-methyl-4,6-dinitroindazole
SMILESCn1ncc2c([N+](=O)[O-])cc([N+](=O)[O-])cc21
InChIInChI=1S/C8H6N4O4/c1-10-7-2-5(11(13)14)3-8(12(15)16)6(7)4-9-10/h2-4H,1H3
InChIKeyNWDBQONHVRRTDY-UHFFFAOYSA-N
MW222.16 g/mol
LogP1.39
Rot. Bonds2

About 1-methyl-4,6-dinitroindazole

1-methyl-4,6-dinitroindazole (PubChem CID 71946278) has the molecular formula C8H6N4O4 and a molecular weight of 222.16 g/mol. Its IUPAC name is 1-methyl-4,6-dinitroindazole.

Molecular Properties

Compound Name1-methyl-4,6-dinitroindazole
PubChem CID71946278
Molecular FormulaC8H6N4O4
Molecular Weight222.16 g/mol
Exact Mass222.04
IUPAC Name1-methyl-4,6-dinitroindazole
SMILESCn1ncc2c([N+](=O)[O-])cc([N+](=O)[O-])cc21
InChIInChI=1S/C8H6N4O4/c1-10-7-2-5(11(13)14)3-8(12(15)16)6(7)4-9-10/h2-4H,1H3
InChIKeyNWDBQONHVRRTDY-UHFFFAOYSA-N
XLogP1.39
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-bromo-1-methyl-6-nitroindazole
CID 130925047
(1-methyl-4-nitroindazol-6-yl)methanol
CID 155103114
1-(4-methylphenyl)-4,6-dinitroindazole
CID 3981439
1-methyl-4-nitro-5-propan-2-ylpyrazole
CID 83381679
2-methyl-1,3,5-trinitrobenzene
CID 87172748
4-chloro-1-methyl-7-nitroindazole
CID 134096067
4-(3,5-dinitrophenyl)-1-methylpyrazole
CID 121277839
1-methyl-5-methylsulfonyl-4-nitropyrazole
CID 105457047
5-ethyl-1-methyl-4-nitropyrazole
CID 154882110
1-ethyl-5,7-dinitroindazole
CID 170170477
2-(4-methylphenyl)-4,6-dinitroindazole
CID 626844
4,6-dinitro-2-(4-nitrophenyl)indazole
CID 630169

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4,6-dinitroindazole?
The IUPAC name of 1-methyl-4,6-dinitroindazole (CID 71946278) is 1-methyl-4,6-dinitroindazole.
What is the SMILES notation for 1-methyl-4,6-dinitroindazole?
The canonical SMILES for 1-methyl-4,6-dinitroindazole is Cn1ncc2c([N+](=O)[O-])cc([N+](=O)[O-])cc21.
What is the InChIKey of 1-methyl-4,6-dinitroindazole?
The InChIKey is NWDBQONHVRRTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O4/c1-10-7-2-5(11(13)14)3-8(12(15)16)6(7)4-9-10/h2-4H,1H3.
What are the key properties of 1-methyl-4,6-dinitroindazole?
1-methyl-4,6-dinitroindazole has a molecular weight of 222.16 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4,6-dinitroindazole is sourced from PubChem (CID 71946278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).