methyl 1-benzoyl-5-nitroindazole-3-carboxylate

C16H11N3O5 — CID 71818688

IUPACmethyl 1-benzoyl-5-nitroindazole-3-carboxylate
SMILESCOC(=O)c1nn(C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C16H11N3O5/c1-24-16(21)14-12-9-11(19(22)23)7-8-13(12)18(17-14)15(20)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyDGCKICNEBFFWGE-UHFFFAOYSA-N
MW325.28 g/mol
LogP2.42
Rot. Bonds3

About methyl 1-benzoyl-5-nitroindazole-3-carboxylate

methyl 1-benzoyl-5-nitroindazole-3-carboxylate (PubChem CID 71818688) has the molecular formula C16H11N3O5 and a molecular weight of 325.28 g/mol. Its IUPAC name is methyl 1-benzoyl-5-nitroindazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzoyl-5-nitroindazole-3-carboxylate
PubChem CID71818688
Molecular FormulaC16H11N3O5
Molecular Weight325.28 g/mol
Exact Mass325.07
IUPAC Namemethyl 1-benzoyl-5-nitroindazole-3-carboxylate
SMILESCOC(=O)c1nn(C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C16H11N3O5/c1-24-16(21)14-12-9-11(19(22)23)7-8-13(12)18(17-14)15(20)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyDGCKICNEBFFWGE-UHFFFAOYSA-N
XLogP2.42
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 52.42
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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Related Compounds

1-(4-nitrobenzoyl)indazole-3-carboxylic acid
CID 152737808
1,3-dinitrobenzene;methyl benzoate
CID 174443884
2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone
CID 23932157
methyl 5-benzoyl-1-(4-nitrophenyl)thieno[3,2-d]pyrazole-3-carboxylate
CID 50905425
1-(3-chloro-5-nitroindazol-1-yl)ethanone
CID 2777625
3-iodo-5-nitroindazole-1-carboxylic acid
CID 68674037
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 1-benzoyl-4-(3-nitrophenyl)pyrrole-3-carboxylate
CID 23030228
2-[(2-benzoyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 3127733
9-methoxy-3,6-dinitrocarbazole
CID 155908521
dimethyl 5-methyl-8-nitro-4-oxo-2H-pyrrolo[3,4-c]quinoline-1,3-dicarboxylate
CID 4980070
methyl 3-formyl-1-methyl-5-nitroindole-2-carboxylate
CID 154721985

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzoyl-5-nitroindazole-3-carboxylate?
The IUPAC name of methyl 1-benzoyl-5-nitroindazole-3-carboxylate (CID 71818688) is methyl 1-benzoyl-5-nitroindazole-3-carboxylate.
What is the SMILES notation for methyl 1-benzoyl-5-nitroindazole-3-carboxylate?
The canonical SMILES for methyl 1-benzoyl-5-nitroindazole-3-carboxylate is COC(=O)c1nn(C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of methyl 1-benzoyl-5-nitroindazole-3-carboxylate?
The InChIKey is DGCKICNEBFFWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O5/c1-24-16(21)14-12-9-11(19(22)23)7-8-13(12)18(17-14)15(20)10-5-3-2-4-6-10/h2-9H,1H3.
What are the key properties of methyl 1-benzoyl-5-nitroindazole-3-carboxylate?
methyl 1-benzoyl-5-nitroindazole-3-carboxylate has a molecular weight of 325.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzoyl-5-nitroindazole-3-carboxylate is sourced from PubChem (CID 71818688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).