2-(4-methylphenyl)-4,6-dinitroindazole

C14H10N4O4 — CID 626844

IUPAC2-(4-methylphenyl)-4,6-dinitroindazole
SMILESCc1ccc(-n2cc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3n2)cc1
InChIInChI=1S/C14H10N4O4/c1-9-2-4-10(5-3-9)16-8-12-13(15-16)6-11(17(19)20)7-14(12)18(21)22/h2-8H,1H3
InChIKeyFUUDVFHHUBCDQB-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.15
Rot. Bonds3

About 2-(4-methylphenyl)-4,6-dinitroindazole

2-(4-methylphenyl)-4,6-dinitroindazole (PubChem CID 626844) has the molecular formula C14H10N4O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4,6-dinitroindazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-4,6-dinitroindazole
PubChem CID626844
Molecular FormulaC14H10N4O4
Molecular Weight298.26 g/mol
Exact Mass298.07
IUPAC Name2-(4-methylphenyl)-4,6-dinitroindazole
SMILESCc1ccc(-n2cc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3n2)cc1
InChIInChI=1S/C14H10N4O4/c1-9-2-4-10(5-3-9)16-8-12-13(15-16)6-11(17(19)20)7-14(12)18(21)22/h2-8H,1H3
InChIKeyFUUDVFHHUBCDQB-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

4,6-dinitro-2-(4-nitrophenyl)indazole
CID 630169
2-(4-methylphenyl)-6-nitroindazole
CID 620060
1-(4-methylphenyl)-4,6-dinitroindazole
CID 3981439
2-(4-methylphenyl)-1,3,5-trinitrobenzene
CID 22342000
1-[1-(4-methylphenyl)-4-(4-nitrophenyl)pyrazol-3-yl]ethanone
CID 16680427
methyl 1-(4-methylphenyl)-4,6-dinitroindazole-3-carboxylate
CID 10893635
2-methyl-1-(4-methylphenyl)-5-nitrobenzimidazole
CID 622425
ethane;4-ethyl-2-(4-methylphenyl)indazole
CID 123901665
2-methyl-1,3,5-trinitrobenzene
CID 87172748
4-methyl-1-(4-nitrophenyl)pyrazole-3-carbaldehyde
CID 139674879
1-methyl-4,6-dinitroindazole
CID 71946278
1,6-dimethylnaphthalene;2,4,6-trinitrophenol
CID 71334987

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-4,6-dinitroindazole?
The IUPAC name of 2-(4-methylphenyl)-4,6-dinitroindazole (CID 626844) is 2-(4-methylphenyl)-4,6-dinitroindazole.
What is the SMILES notation for 2-(4-methylphenyl)-4,6-dinitroindazole?
The canonical SMILES for 2-(4-methylphenyl)-4,6-dinitroindazole is Cc1ccc(-n2cc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3n2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-4,6-dinitroindazole?
The InChIKey is FUUDVFHHUBCDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O4/c1-9-2-4-10(5-3-9)16-8-12-13(15-16)6-11(17(19)20)7-14(12)18(21)22/h2-8H,1H3.
What are the key properties of 2-(4-methylphenyl)-4,6-dinitroindazole?
2-(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 2-(4-methylphenyl)-4,6-dinitroindazole is sourced from PubChem (CID 626844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).