6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate

C17H13N3O6 — CID 59912490

IUPAC6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate
SMILESCOC(=O)c1cc(C)c2cnn(C(=O)Oc3ccc([N+](=O)[O-])cc3)c2c1
InChIInChI=1S/C17H13N3O6/c1-10-7-11(16(21)25-2)8-15-14(10)9-18-19(15)17(22)26-13-5-3-12(4-6-13)20(23)24/h3-9H,1-2H3
InChIKeyVSVVKPQYDGSUCU-UHFFFAOYSA-N
MW355.31 g/mol
LogP3.09
Rot. Bonds3

About 6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate

6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate (PubChem CID 59912490) has the molecular formula C17H13N3O6 and a molecular weight of 355.31 g/mol. Its IUPAC name is 6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate.

Molecular Properties

Compound Name6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate
PubChem CID59912490
Molecular FormulaC17H13N3O6
Molecular Weight355.31 g/mol
Exact Mass355.08
IUPAC Name6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate
SMILESCOC(=O)c1cc(C)c2cnn(C(=O)Oc3ccc([N+](=O)[O-])cc3)c2c1
InChIInChI=1S/C17H13N3O6/c1-10-7-11(16(21)25-2)8-15-14(10)9-18-19(15)17(22)26-13-5-3-12(4-6-13)20(23)24/h3-9H,1-2H3
InChIKeyVSVVKPQYDGSUCU-UHFFFAOYSA-N
XLogP3.09
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1H-Indazole, 1-(4-methoxybenzoyl)-5-nitro-
CID 212070
ethyl 5-(2-fluoro-4-nitrophenoxy)-1-methyl-1H-indazole-6-carboxylate
CID 66766794
Ethyl 3-fluoro-2-(1-methylindazol-6-yl)-5-nitrobenzoate
CID 150234973
Methyl 2-(2-fluoro-4-nitrophenyl)-4-phenylindazole-6-carboxylate
CID 155325115
Methyl 5-fluoro-2-[(3-methoxyphenyl)methyl]indazole-6-carboxylate
CID 169188048
(4-nitrophenyl) N-[7-carbamoyl-6-[1-(5-fluoro-2-methylphenyl)ethyl]-2-methylindazol-5-yl]carbamate
CID 170750519
(2,5-Dimethoxyphenyl)-(5-nitro-1h-indazol-1-yl)methanone
CID 177896200
[5-Methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,5-bis(trifluoromethyl)benzoate
CID 110169625
[5-Methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 3,5-bis(trifluoromethyl)benzoate
CID 110169704
Methyl 3-methoxy-4-[(6-nitroindazol-1-yl)methyl]benzoate
CID 14708758
Methyl 3-methoxy-4-[(6-nitroindazol-2-yl)methyl]benzoate
CID 14708759
Methyl 3-methoxy-4-[(5-nitroindazol-1-yl)methyl]benzoate
CID 22060996

Frequently Asked Questions

What is the IUPAC name of 6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate?
The IUPAC name of 6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate (CID 59912490) is 6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate.
What is the SMILES notation for 6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate?
The canonical SMILES for 6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate is COC(=O)c1cc(C)c2cnn(C(=O)Oc3ccc([N+](=O)[O-])cc3)c2c1.
What is the InChIKey of 6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate?
The InChIKey is VSVVKPQYDGSUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O6/c1-10-7-11(16(21)25-2)8-15-14(10)9-18-19(15)17(22)26-13-5-3-12(4-6-13)20(23)24/h3-9H,1-2H3.
What are the key properties of 6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate?
6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate has a molecular weight of 355.31 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate is sourced from PubChem (CID 59912490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).