1-(4-methylphenyl)-4,6-dinitroindazole

C14H10N4O4 — CID 3981439

IUPAC1-(4-methylphenyl)-4,6-dinitroindazole
SMILESCc1ccc(-n2ncc3c([N+](=O)[O-])cc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C14H10N4O4/c1-9-2-4-10(5-3-9)16-13-6-11(17(19)20)7-14(18(21)22)12(13)8-15-16/h2-8H,1H3
InChIKeyWBBFSGRHMPMNDA-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.15
Rot. Bonds3

About 1-(4-methylphenyl)-4,6-dinitroindazole

1-(4-methylphenyl)-4,6-dinitroindazole (PubChem CID 3981439) has the molecular formula C14H10N4O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4,6-dinitroindazole.

Molecular Properties

Compound Name1-(4-methylphenyl)-4,6-dinitroindazole
PubChem CID3981439
Molecular FormulaC14H10N4O4
Molecular Weight298.26 g/mol
Exact Mass298.07
IUPAC Name1-(4-methylphenyl)-4,6-dinitroindazole
SMILESCc1ccc(-n2ncc3c([N+](=O)[O-])cc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C14H10N4O4/c1-9-2-4-10(5-3-9)16-13-6-11(17(19)20)7-14(18(21)22)12(13)8-15-16/h2-8H,1H3
InChIKeyWBBFSGRHMPMNDA-UHFFFAOYSA-N
XLogP3.15
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.15
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

1-methyl-4,6-dinitroindazole
CID 71946278
2-(4-methylphenyl)-4,6-dinitroindazole
CID 626844
methyl 1-(4-methylphenyl)-4,6-dinitroindazole-3-carboxylate
CID 10893635
1-(4-methylphenyl)-4-nitropyrazole-5-carbaldehyde
CID 139675378
2-(4-methylphenyl)-1,3,5-trinitrobenzene
CID 22342000
5-(2-fluorophenyl)-1-(4-methylphenyl)-4-nitropyrazole
CID 102336731
3-(4-methylphenyl)-1-(4-nitrophenyl)indazole
CID 10215228
5-methyl-1-(4-methylphenyl)-3-nitropyrazole
CID 46924229
5-methyl-1-(4-methylsulfonylphenyl)-4-nitropyrazole
CID 69093432
2-methyl-1,3,5-trinitrobenzene
CID 87172748
6-chloro-3-methyl-1-(4-nitrophenyl)pyrazolo[4,3-c]pyridine
CID 174298070
2-chloro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-5-nitrobenzamide
CID 16804179

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4,6-dinitroindazole?
The IUPAC name of 1-(4-methylphenyl)-4,6-dinitroindazole (CID 3981439) is 1-(4-methylphenyl)-4,6-dinitroindazole.
What is the SMILES notation for 1-(4-methylphenyl)-4,6-dinitroindazole?
The canonical SMILES for 1-(4-methylphenyl)-4,6-dinitroindazole is Cc1ccc(-n2ncc3c([N+](=O)[O-])cc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4,6-dinitroindazole?
The InChIKey is WBBFSGRHMPMNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O4/c1-9-2-4-10(5-3-9)16-13-6-11(17(19)20)7-14(18(21)22)12(13)8-15-16/h2-8H,1H3.
What are the key properties of 1-(4-methylphenyl)-4,6-dinitroindazole?
1-(4-methylphenyl)-4,6-dinitroindazole has a molecular weight of 298.26 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4,6-dinitroindazole is sourced from PubChem (CID 3981439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).