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

C14H10N4O5 — CID 628790

IUPAC2-(4-methoxyphenyl)-4,6-dinitroindazole
SMILESCOc1ccc(-n2cc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3n2)cc1
InChIInChI=1S/C14H10N4O5/c1-23-11-4-2-9(3-5-11)16-8-12-13(15-16)6-10(17(19)20)7-14(12)18(21)22/h2-8H,1H3
InChIKeyBUNRNLIOGMHMGV-UHFFFAOYSA-N
MW314.26 g/mol
LogP2.85
Rot. Bonds4

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

2-(4-methoxyphenyl)-4,6-dinitroindazole (PubChem CID 628790) has the molecular formula C14H10N4O5 and a molecular weight of 314.26 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4,6-dinitroindazole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4,6-dinitroindazole
PubChem CID628790
Molecular FormulaC14H10N4O5
Molecular Weight314.26 g/mol
Exact Mass314.07
IUPAC Name2-(4-methoxyphenyl)-4,6-dinitroindazole
SMILESCOc1ccc(-n2cc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3n2)cc1
InChIInChI=1S/C14H10N4O5/c1-23-11-4-2-9(3-5-11)16-8-12-13(15-16)6-10(17(19)20)7-14(12)18(21)22/h2-8H,1H3
InChIKeyBUNRNLIOGMHMGV-UHFFFAOYSA-N
XLogP2.85
TPSA113.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-(4-methoxyphenyl)-6-nitro-2H-indazole
CID 622831
2-(2-methoxyphenyl)-4,6-dinitro-2H-indazole
CID 4410945
2-(2-Methoxyphenyl)-6-nitroindazole
CID 671433
4-(4-Methoxy-phenyl)-7-nitro-1,2-dihydro-3,9,9a-triaza-fluorene
CID 24979615
2H-Indazole, 2-(3-methoxyphenyl)-
CID 3067342
(Z)-N-(4-methoxyphenyl)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 70686232
4,6-dinitro-2-[4-(trifluoromethoxy)phenyl]-2H-indazole
CID 632684
1-(4-Phenoxybutyl)indazole
CID 20425662
3-Methoxy-5-nitro-2-phenylindazole
CID 71449537
3-Methoxy-5-nitro-1-phenylindazole
CID 71454880
2-Benzyl-3-methoxy-5-nitroindazole
CID 71456652
5-Fluoro-2-(4-methoxyphenyl)indazole
CID 135057108

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4,6-dinitroindazole?
The IUPAC name of 2-(4-methoxyphenyl)-4,6-dinitroindazole (CID 628790) is 2-(4-methoxyphenyl)-4,6-dinitroindazole.
What is the SMILES notation for 2-(4-methoxyphenyl)-4,6-dinitroindazole?
The canonical SMILES for 2-(4-methoxyphenyl)-4,6-dinitroindazole is COc1ccc(-n2cc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3n2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4,6-dinitroindazole?
The InChIKey is BUNRNLIOGMHMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O5/c1-23-11-4-2-9(3-5-11)16-8-12-13(15-16)6-10(17(19)20)7-14(12)18(21)22/h2-8H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-4,6-dinitroindazole?
2-(4-methoxyphenyl)-4,6-dinitroindazole has a molecular weight of 314.26 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4,6-dinitroindazole is sourced from PubChem (CID 628790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).