5-(bromomethyl)-1-methyl-7-nitroindazole

C9H8BrN3O2 — CID 177331285

IUPAC5-(bromomethyl)-1-methyl-7-nitroindazole
SMILESCn1ncc2cc(CBr)cc([N+](=O)[O-])c21
InChIInChI=1S/C9H8BrN3O2/c1-12-9-7(5-11-12)2-6(4-10)3-8(9)13(14)15/h2-3,5H,4H2,1H3
InChIKeyAIIQMPWEGPSZIN-UHFFFAOYSA-N
MW270.09 g/mol
LogP2.38
Rot. Bonds2

About 5-(bromomethyl)-1-methyl-7-nitroindazole

5-(bromomethyl)-1-methyl-7-nitroindazole (PubChem CID 177331285) has the molecular formula C9H8BrN3O2 and a molecular weight of 270.09 g/mol. Its IUPAC name is 5-(bromomethyl)-1-methyl-7-nitroindazole.

Molecular Properties

Compound Name5-(bromomethyl)-1-methyl-7-nitroindazole
PubChem CID177331285
Molecular FormulaC9H8BrN3O2
Molecular Weight270.09 g/mol
Exact Mass268.98
IUPAC Name5-(bromomethyl)-1-methyl-7-nitroindazole
SMILESCn1ncc2cc(CBr)cc([N+](=O)[O-])c21
InChIInChI=1S/C9H8BrN3O2/c1-12-9-7(5-11-12)2-6(4-10)3-8(9)13(14)15/h2-3,5H,4H2,1H3
InChIKeyAIIQMPWEGPSZIN-UHFFFAOYSA-N
XLogP2.38
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.09
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

1-methyl-6-nitroindazol-7-amine
CID 76846031
1-methyl-7-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indazole
CID 166074042
1-ethyl-5,7-dinitroindazole
CID 170170477
(1-methyl-4-nitroindazol-6-yl)methanol
CID 155103114
5-ethyl-1-methyl-4-nitropyrazole
CID 154882110
1,6-dimethyl-7-nitroindazole
CID 170964555
4-chloro-1-methyl-7-nitroindazole
CID 134096067
N,N,1-trimethyl-7-nitroindazol-6-amine
CID 170965039
5-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole
CID 103003781
1-methyl-4-nitro-5-propan-2-ylpyrazole
CID 83381679
1-methyl-5-methylsulfonyl-4-nitropyrazole
CID 105457047
5-(bromomethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene
CID 23154213

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1-methyl-7-nitroindazole?
The IUPAC name of 5-(bromomethyl)-1-methyl-7-nitroindazole (CID 177331285) is 5-(bromomethyl)-1-methyl-7-nitroindazole.
What is the SMILES notation for 5-(bromomethyl)-1-methyl-7-nitroindazole?
The canonical SMILES for 5-(bromomethyl)-1-methyl-7-nitroindazole is Cn1ncc2cc(CBr)cc([N+](=O)[O-])c21.
What is the InChIKey of 5-(bromomethyl)-1-methyl-7-nitroindazole?
The InChIKey is AIIQMPWEGPSZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O2/c1-12-9-7(5-11-12)2-6(4-10)3-8(9)13(14)15/h2-3,5H,4H2,1H3.
What are the key properties of 5-(bromomethyl)-1-methyl-7-nitroindazole?
5-(bromomethyl)-1-methyl-7-nitroindazole has a molecular weight of 270.09 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1-methyl-7-nitroindazole is sourced from PubChem (CID 177331285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).