methyl 3-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2-nitrobenzoate

C21H21N3O6 — CID 139345973

IUPACmethyl 3-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2-nitrobenzoate
SMILESCOC(=O)c1cccc(Oc2c(C)ccc3c2cnn3C2CCCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O6/c1-13-9-10-16-15(12-22-23(16)18-8-3-4-11-29-18)20(13)30-17-7-5-6-14(21(25)28-2)19(17)24(26)27/h5-7,9-10,12,18H,3-4,8,11H2,1-2H3
InChIKeyYRIUTMALDOJIBZ-UHFFFAOYSA-N
MW411.41 g/mol
LogP4.53
Rot. Bonds5

About methyl 3-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2-nitrobenzoate

methyl 3-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2-nitrobenzoate (PubChem CID 139345973) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is methyl 3-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2-nitrobenzoate
PubChem CID139345973
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Namemethyl 3-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2-nitrobenzoate
SMILESCOC(=O)c1cccc(Oc2c(C)ccc3c2cnn3C2CCCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O6/c1-13-9-10-16-15(12-22-23(16)18-8-3-4-11-29-18)20(13)30-17-7-5-6-14(21(25)28-2)19(17)24(26)27/h5-7,9-10,12,18H,3-4,8,11H2,1-2H3
InChIKeyYRIUTMALDOJIBZ-UHFFFAOYSA-N
XLogP4.53
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 54.53
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2-nitrobenzoate?
The IUPAC name of methyl 3-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2-nitrobenzoate (CID 139345973) is methyl 3-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2-nitrobenzoate.
What is the SMILES notation for methyl 3-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2-nitrobenzoate?
The canonical SMILES for methyl 3-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2-nitrobenzoate is COC(=O)c1cccc(Oc2c(C)ccc3c2cnn3C2CCCCO2)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2-nitrobenzoate?
The InChIKey is YRIUTMALDOJIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-13-9-10-16-15(12-22-23(16)18-8-3-4-11-29-18)20(13)30-17-7-5-6-14(21(25)28-2)19(17)24(26)27/h5-7,9-10,12,18H,3-4,8,11H2,1-2H3.
What are the key properties of methyl 3-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2-nitrobenzoate?
methyl 3-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2-nitrobenzoate has a molecular weight of 411.41 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2-nitrobenzoate is sourced from PubChem (CID 139345973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).