3-(3,4-dimethoxyphenyl)-5-nitro-1H-indazole

C15H13N3O4 — CID 22479985

IUPAC3-(3,4-dimethoxyphenyl)-5-nitro-1H-indazole
SMILESCOc1ccc(-c2n[nH]c3ccc([N+](=O)[O-])cc23)cc1OC
InChIInChI=1S/C15H13N3O4/c1-21-13-6-3-9(7-14(13)22-2)15-11-8-10(18(19)20)4-5-12(11)16-17-15/h3-8H,1-2H3,(H,16,17)
InChIKeyLHOMCFRXGHKRNC-UHFFFAOYSA-N
MW299.29 g/mol
LogP3.16
Rot. Bonds4

About 3-(3,4-dimethoxyphenyl)-5-nitro-1H-indazole

3-(3,4-dimethoxyphenyl)-5-nitro-1H-indazole (PubChem CID 22479985) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-nitro-1H-indazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-nitro-1H-indazole
PubChem CID22479985
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name3-(3,4-dimethoxyphenyl)-5-nitro-1H-indazole
SMILESCOc1ccc(-c2n[nH]c3ccc([N+](=O)[O-])cc23)cc1OC
InChIInChI=1S/C15H13N3O4/c1-21-13-6-3-9(7-14(13)22-2)15-11-8-10(18(19)20)4-5-12(11)16-17-15/h3-8H,1-2H3,(H,16,17)
InChIKeyLHOMCFRXGHKRNC-UHFFFAOYSA-N
XLogP3.16
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
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 3-(3,4-dimethoxyphenyl)-5-nitro-1H-indazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-nitro-1H-indazole (CID 22479985) is 3-(3,4-dimethoxyphenyl)-5-nitro-1H-indazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-nitro-1H-indazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-nitro-1H-indazole is COc1ccc(-c2n[nH]c3ccc([N+](=O)[O-])cc23)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-nitro-1H-indazole?
The InChIKey is LHOMCFRXGHKRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-21-13-6-3-9(7-14(13)22-2)15-11-8-10(18(19)20)4-5-12(11)16-17-15/h3-8H,1-2H3,(H,16,17).
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-nitro-1H-indazole?
3-(3,4-dimethoxyphenyl)-5-nitro-1H-indazole has a molecular weight of 299.29 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-nitro-1H-indazole is sourced from PubChem (CID 22479985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).