1-(2-methylphenyl)-4,6-dinitroindazole

C14H10N4O4 — CID 3932660

IUPAC1-(2-methylphenyl)-4,6-dinitroindazole
SMILESCc1ccccc1-n1ncc2c([N+](=O)[O-])cc([N+](=O)[O-])cc21
InChIInChI=1S/C14H10N4O4/c1-9-4-2-3-5-12(9)16-13-6-10(17(19)20)7-14(18(21)22)11(13)8-15-16/h2-8H,1H3
InChIKeyIDJAKSPDYNCANX-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.15
Rot. Bonds3

About 1-(2-methylphenyl)-4,6-dinitroindazole

1-(2-methylphenyl)-4,6-dinitroindazole (PubChem CID 3932660) has the molecular formula C14H10N4O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4,6-dinitroindazole.

Molecular Properties

Compound Name1-(2-methylphenyl)-4,6-dinitroindazole
PubChem CID3932660
Molecular FormulaC14H10N4O4
Molecular Weight298.26 g/mol
Exact Mass298.07
IUPAC Name1-(2-methylphenyl)-4,6-dinitroindazole
SMILESCc1ccccc1-n1ncc2c([N+](=O)[O-])cc([N+](=O)[O-])cc21
InChIInChI=1S/C14H10N4O4/c1-9-4-2-3-5-12(9)16-13-6-10(17(19)20)7-14(18(21)22)11(13)8-15-16/h2-8H,1H3
InChIKeyIDJAKSPDYNCANX-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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-4,6-dinitroindazole?
The IUPAC name of 1-(2-methylphenyl)-4,6-dinitroindazole (CID 3932660) is 1-(2-methylphenyl)-4,6-dinitroindazole.
What is the SMILES notation for 1-(2-methylphenyl)-4,6-dinitroindazole?
The canonical SMILES for 1-(2-methylphenyl)-4,6-dinitroindazole is Cc1ccccc1-n1ncc2c([N+](=O)[O-])cc([N+](=O)[O-])cc21.
What is the InChIKey of 1-(2-methylphenyl)-4,6-dinitroindazole?
The InChIKey is IDJAKSPDYNCANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O4/c1-9-4-2-3-5-12(9)16-13-6-10(17(19)20)7-14(18(21)22)11(13)8-15-16/h2-8H,1H3.
What are the key properties of 1-(2-methylphenyl)-4,6-dinitroindazole?
1-(2-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-(2-methylphenyl)-4,6-dinitroindazole is sourced from PubChem (CID 3932660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).