3-iodo-1-(3-methylphenyl)-6-nitroindazole

C14H10IN3O2 — CID 155713780

IUPAC3-iodo-1-(3-methylphenyl)-6-nitroindazole
SMILESCc1cccc(-n2nc(I)c3ccc([N+](=O)[O-])cc32)c1
InChIInChI=1S/C14H10IN3O2/c1-9-3-2-4-10(7-9)17-13-8-11(18(19)20)5-6-12(13)14(15)16-17/h2-8H,1H3
InChIKeyYBLOLEMICOOARL-UHFFFAOYSA-N
MW379.16 g/mol
LogP3.85
Rot. Bonds2

About 3-iodo-1-(3-methylphenyl)-6-nitroindazole

3-iodo-1-(3-methylphenyl)-6-nitroindazole (PubChem CID 155713780) has the molecular formula C14H10IN3O2 and a molecular weight of 379.16 g/mol. Its IUPAC name is 3-iodo-1-(3-methylphenyl)-6-nitroindazole.

Molecular Properties

Compound Name3-iodo-1-(3-methylphenyl)-6-nitroindazole
PubChem CID155713780
Molecular FormulaC14H10IN3O2
Molecular Weight379.16 g/mol
Exact Mass378.98
IUPAC Name3-iodo-1-(3-methylphenyl)-6-nitroindazole
SMILESCc1cccc(-n2nc(I)c3ccc([N+](=O)[O-])cc32)c1
InChIInChI=1S/C14H10IN3O2/c1-9-3-2-4-10(7-9)17-13-8-11(18(19)20)5-6-12(13)14(15)16-17/h2-8H,1H3
InChIKeyYBLOLEMICOOARL-UHFFFAOYSA-N
XLogP3.85
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.16
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,6-dinitro-1-phenylindazole
CID 13221052
1-methyl-3-nitrobenzene
CID 7422
1-methyl-3-nitrobenzene chloride
CID 20509973
azane;1-methyl-3-nitrobenzene
CID 174504430
3-iodo-1-(5-nitro-3-pyridinyl)indazole
CID 167447455
4-hydroxy-N-(2-methoxy-5-nitrophenyl)-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 108785165
1-(3-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide
CID 13292324
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
N-(2-fluorophenyl)-1-(3-methylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3271382
3,5-dinitro-1-phenylindazole
CID 13221051
1-(3-iodo-6-nitroindazol-1-yl)hexan-1-ol
CID 163574027
3-iodo-6-nitro-1-(oxan-2-yl)indazole
CID 23577850

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-(3-methylphenyl)-6-nitroindazole?
The IUPAC name of 3-iodo-1-(3-methylphenyl)-6-nitroindazole (CID 155713780) is 3-iodo-1-(3-methylphenyl)-6-nitroindazole.
What is the SMILES notation for 3-iodo-1-(3-methylphenyl)-6-nitroindazole?
The canonical SMILES for 3-iodo-1-(3-methylphenyl)-6-nitroindazole is Cc1cccc(-n2nc(I)c3ccc([N+](=O)[O-])cc32)c1.
What is the InChIKey of 3-iodo-1-(3-methylphenyl)-6-nitroindazole?
The InChIKey is YBLOLEMICOOARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10IN3O2/c1-9-3-2-4-10(7-9)17-13-8-11(18(19)20)5-6-12(13)14(15)16-17/h2-8H,1H3.
What are the key properties of 3-iodo-1-(3-methylphenyl)-6-nitroindazole?
3-iodo-1-(3-methylphenyl)-6-nitroindazole has a molecular weight of 379.16 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-(3-methylphenyl)-6-nitroindazole is sourced from PubChem (CID 155713780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).