2-methyl-5-nitro-3-propoxyindazole

C11H13N3O3 — CID 71449535

IUPAC2-methyl-5-nitro-3-propoxyindazole
SMILESCCCOc1c2cc([N+](=O)[O-])ccc2nn1C
InChIInChI=1S/C11H13N3O3/c1-3-6-17-11-9-7-8(14(15)16)4-5-10(9)12-13(11)2/h4-5,7H,3,6H2,1-2H3
InChIKeyHYDHZTQROUASHC-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.27
Rot. Bonds4

About 2-methyl-5-nitro-3-propoxyindazole

2-methyl-5-nitro-3-propoxyindazole (PubChem CID 71449535) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-methyl-5-nitro-3-propoxyindazole.

Molecular Properties

Compound Name2-methyl-5-nitro-3-propoxyindazole
PubChem CID71449535
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name2-methyl-5-nitro-3-propoxyindazole
SMILESCCCOc1c2cc([N+](=O)[O-])ccc2nn1C
InChIInChI=1S/C11H13N3O3/c1-3-6-17-11-9-7-8(14(15)16)4-5-10(9)12-13(11)2/h4-5,7H,3,6H2,1-2H3
InChIKeyHYDHZTQROUASHC-UHFFFAOYSA-N
XLogP2.27
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-3-propoxyindazole?
The IUPAC name of 2-methyl-5-nitro-3-propoxyindazole (CID 71449535) is 2-methyl-5-nitro-3-propoxyindazole.
What is the SMILES notation for 2-methyl-5-nitro-3-propoxyindazole?
The canonical SMILES for 2-methyl-5-nitro-3-propoxyindazole is CCCOc1c2cc([N+](=O)[O-])ccc2nn1C.
What is the InChIKey of 2-methyl-5-nitro-3-propoxyindazole?
The InChIKey is HYDHZTQROUASHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-3-6-17-11-9-7-8(14(15)16)4-5-10(9)12-13(11)2/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 2-methyl-5-nitro-3-propoxyindazole?
2-methyl-5-nitro-3-propoxyindazole has a molecular weight of 235.24 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-3-propoxyindazole is sourced from PubChem (CID 71449535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).