4-benzyl-3-methyl-5-nitro-2H-indazole

C15H13N3O2 — CID 141012681

IUPAC4-benzyl-3-methyl-5-nitro-2H-indazole
SMILESCc1[nH]nc2ccc([N+](=O)[O-])c(Cc3ccccc3)c12
InChIInChI=1S/C15H13N3O2/c1-10-15-12(9-11-5-3-2-4-6-11)14(18(19)20)8-7-13(15)17-16-10/h2-8H,9H2,1H3,(H,16,17)
InChIKeyJZMXJMWZGBVBSB-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.37
Rot. Bonds3

About 4-benzyl-3-methyl-5-nitro-2H-indazole

4-benzyl-3-methyl-5-nitro-2H-indazole (PubChem CID 141012681) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 4-benzyl-3-methyl-5-nitro-2H-indazole.

Molecular Properties

Compound Name4-benzyl-3-methyl-5-nitro-2H-indazole
PubChem CID141012681
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name4-benzyl-3-methyl-5-nitro-2H-indazole
SMILESCc1[nH]nc2ccc([N+](=O)[O-])c(Cc3ccccc3)c12
InChIInChI=1S/C15H13N3O2/c1-10-15-12(9-11-5-3-2-4-6-11)14(18(19)20)8-7-13(15)17-16-10/h2-8H,9H2,1H3,(H,16,17)
InChIKeyJZMXJMWZGBVBSB-UHFFFAOYSA-N
XLogP3.37
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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4,7-dinitro-2H-benzotriazole
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ethane;3-methyl-7-nitro-2H-indazole
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[4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-yl]methyl nitrate
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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-methyl-5-nitro-2H-indazole?
The IUPAC name of 4-benzyl-3-methyl-5-nitro-2H-indazole (CID 141012681) is 4-benzyl-3-methyl-5-nitro-2H-indazole.
What is the SMILES notation for 4-benzyl-3-methyl-5-nitro-2H-indazole?
The canonical SMILES for 4-benzyl-3-methyl-5-nitro-2H-indazole is Cc1[nH]nc2ccc([N+](=O)[O-])c(Cc3ccccc3)c12.
What is the InChIKey of 4-benzyl-3-methyl-5-nitro-2H-indazole?
The InChIKey is JZMXJMWZGBVBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-10-15-12(9-11-5-3-2-4-6-11)14(18(19)20)8-7-13(15)17-16-10/h2-8H,9H2,1H3,(H,16,17).
What are the key properties of 4-benzyl-3-methyl-5-nitro-2H-indazole?
4-benzyl-3-methyl-5-nitro-2H-indazole has a molecular weight of 267.29 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-methyl-5-nitro-2H-indazole is sourced from PubChem (CID 141012681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).