4,6-dinitro-2-[4-(trifluoromethoxy)phenyl]indazole

C14H7F3N4O5 — CID 632684

IUPAC4,6-dinitro-2-[4-(trifluoromethoxy)phenyl]indazole
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2cn(-c3ccc(OC(F)(F)F)cc3)nc2c1
InChIInChI=1S/C14H7F3N4O5/c15-14(16,17)26-10-3-1-8(2-4-10)19-7-11-12(18-19)5-9(20(22)23)6-13(11)21(24)25/h1-7H
InChIKeyIPZQQHGRHKQRST-UHFFFAOYSA-N
MW368.23 g/mol
LogP3.74
Rot. Bonds4

About 4,6-dinitro-2-[4-(trifluoromethoxy)phenyl]indazole

4,6-dinitro-2-[4-(trifluoromethoxy)phenyl]indazole (PubChem CID 632684) has the molecular formula C14H7F3N4O5 and a molecular weight of 368.23 g/mol. Its IUPAC name is 4,6-dinitro-2-[4-(trifluoromethoxy)phenyl]indazole.

Molecular Properties

Compound Name4,6-dinitro-2-[4-(trifluoromethoxy)phenyl]indazole
PubChem CID632684
Molecular FormulaC14H7F3N4O5
Molecular Weight368.23 g/mol
Exact Mass368.04
IUPAC Name4,6-dinitro-2-[4-(trifluoromethoxy)phenyl]indazole
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2cn(-c3ccc(OC(F)(F)F)cc3)nc2c1
InChIInChI=1S/C14H7F3N4O5/c15-14(16,17)26-10-3-1-8(2-4-10)19-7-11-12(18-19)5-9(20(22)23)6-13(11)21(24)25/h1-7H
InChIKeyIPZQQHGRHKQRST-UHFFFAOYSA-N
XLogP3.74
TPSA113.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.74
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
5-Fluoro-2-(4-methoxyphenyl)indazole
CID 135057108
2-(4-Methoxyphenyl)-4,6-dinitro-2H-indazole
CID 628790
1-(2-methoxyphenyl)-4,6-dinitro-1H-indazole
CID 1825235
2-(4-methoxyphenyl)-2H-indazole
CID 1214777
2-(4-Methoxy-2-nitrophenyl)indazole
CID 44466518
1-(4-Methoxyphenyl)-1h-indazole
CID 11218363
5-Methoxy-2-phenyl-2H-indazole
CID 15526191
5-Methoxy-1-phenylindazole
CID 15532444

Frequently Asked Questions

What is the IUPAC name of 4,6-dinitro-2-[4-(trifluoromethoxy)phenyl]indazole?
The IUPAC name of 4,6-dinitro-2-[4-(trifluoromethoxy)phenyl]indazole (CID 632684) is 4,6-dinitro-2-[4-(trifluoromethoxy)phenyl]indazole.
What is the SMILES notation for 4,6-dinitro-2-[4-(trifluoromethoxy)phenyl]indazole?
The canonical SMILES for 4,6-dinitro-2-[4-(trifluoromethoxy)phenyl]indazole is O=[N+]([O-])c1cc([N+](=O)[O-])c2cn(-c3ccc(OC(F)(F)F)cc3)nc2c1.
What is the InChIKey of 4,6-dinitro-2-[4-(trifluoromethoxy)phenyl]indazole?
The InChIKey is IPZQQHGRHKQRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N4O5/c15-14(16,17)26-10-3-1-8(2-4-10)19-7-11-12(18-19)5-9(20(22)23)6-13(11)21(24)25/h1-7H.
What are the key properties of 4,6-dinitro-2-[4-(trifluoromethoxy)phenyl]indazole?
4,6-dinitro-2-[4-(trifluoromethoxy)phenyl]indazole has a molecular weight of 368.23 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dinitro-2-[4-(trifluoromethoxy)phenyl]indazole is sourced from PubChem (CID 632684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).