methyl 1-(3-methylbenzoyl)-7-nitroindazole-3-carboxylate

C17H13N3O5 — CID 73347560

IUPACmethyl 1-(3-methylbenzoyl)-7-nitroindazole-3-carboxylate
SMILESCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C17H13N3O5/c1-10-5-3-6-11(9-10)16(21)19-15-12(14(18-19)17(22)25-2)7-4-8-13(15)20(23)24/h3-9H,1-2H3
InChIKeyQWWBXGTXHBOQOT-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.73
Rot. Bonds3

About methyl 1-(3-methylbenzoyl)-7-nitroindazole-3-carboxylate

methyl 1-(3-methylbenzoyl)-7-nitroindazole-3-carboxylate (PubChem CID 73347560) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is methyl 1-(3-methylbenzoyl)-7-nitroindazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methylbenzoyl)-7-nitroindazole-3-carboxylate
PubChem CID73347560
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Namemethyl 1-(3-methylbenzoyl)-7-nitroindazole-3-carboxylate
SMILESCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C17H13N3O5/c1-10-5-3-6-11(9-10)16(21)19-15-12(14(18-19)17(22)25-2)7-4-8-13(15)20(23)24/h3-9H,1-2H3
InChIKeyQWWBXGTXHBOQOT-UHFFFAOYSA-N
XLogP2.73
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 1-(3-methylbenzoyl)-7-nitroindazole-3-carboxylate?
The IUPAC name of methyl 1-(3-methylbenzoyl)-7-nitroindazole-3-carboxylate (CID 73347560) is methyl 1-(3-methylbenzoyl)-7-nitroindazole-3-carboxylate.
What is the SMILES notation for methyl 1-(3-methylbenzoyl)-7-nitroindazole-3-carboxylate?
The canonical SMILES for methyl 1-(3-methylbenzoyl)-7-nitroindazole-3-carboxylate is COC(=O)c1nn(C(=O)c2cccc(C)c2)c2c([N+](=O)[O-])cccc12.
What is the InChIKey of methyl 1-(3-methylbenzoyl)-7-nitroindazole-3-carboxylate?
The InChIKey is QWWBXGTXHBOQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c1-10-5-3-6-11(9-10)16(21)19-15-12(14(18-19)17(22)25-2)7-4-8-13(15)20(23)24/h3-9H,1-2H3.
What are the key properties of methyl 1-(3-methylbenzoyl)-7-nitroindazole-3-carboxylate?
methyl 1-(3-methylbenzoyl)-7-nitroindazole-3-carboxylate has a molecular weight of 339.31 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methylbenzoyl)-7-nitroindazole-3-carboxylate is sourced from PubChem (CID 73347560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).