methyl 3-methoxy-4-[(5-nitroindazol-1-yl)methyl]benzoate

C17H15N3O5 — CID 22060996

IUPACmethyl 3-methoxy-4-[(5-nitroindazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ncc3cc([N+](=O)[O-])ccc32)c(OC)c1
InChIInChI=1S/C17H15N3O5/c1-24-16-8-11(17(21)25-2)3-4-12(16)10-19-15-6-5-14(20(22)23)7-13(15)9-18-19/h3-9H,10H2,1-2H3
InChIKeyKZOGWHGIWVAADZ-UHFFFAOYSA-N
MW341.32 g/mol
LogP2.79
Rot. Bonds5

About methyl 3-methoxy-4-[(5-nitroindazol-1-yl)methyl]benzoate

methyl 3-methoxy-4-[(5-nitroindazol-1-yl)methyl]benzoate (PubChem CID 22060996) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is methyl 3-methoxy-4-[(5-nitroindazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-[(5-nitroindazol-1-yl)methyl]benzoate
PubChem CID22060996
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Namemethyl 3-methoxy-4-[(5-nitroindazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ncc3cc([N+](=O)[O-])ccc32)c(OC)c1
InChIInChI=1S/C17H15N3O5/c1-24-16-8-11(17(21)25-2)3-4-12(16)10-19-15-6-5-14(20(22)23)7-13(15)9-18-19/h3-9H,10H2,1-2H3
InChIKeyKZOGWHGIWVAADZ-UHFFFAOYSA-N
XLogP2.79
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 52.79
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 3-methoxy-4-[(5-nitroindazol-1-yl)methyl]benzoate?
The IUPAC name of methyl 3-methoxy-4-[(5-nitroindazol-1-yl)methyl]benzoate (CID 22060996) is methyl 3-methoxy-4-[(5-nitroindazol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-methoxy-4-[(5-nitroindazol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3-methoxy-4-[(5-nitroindazol-1-yl)methyl]benzoate is COC(=O)c1ccc(Cn2ncc3cc([N+](=O)[O-])ccc32)c(OC)c1.
What is the InChIKey of methyl 3-methoxy-4-[(5-nitroindazol-1-yl)methyl]benzoate?
The InChIKey is KZOGWHGIWVAADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-24-16-8-11(17(21)25-2)3-4-12(16)10-19-15-6-5-14(20(22)23)7-13(15)9-18-19/h3-9H,10H2,1-2H3.
What are the key properties of methyl 3-methoxy-4-[(5-nitroindazol-1-yl)methyl]benzoate?
methyl 3-methoxy-4-[(5-nitroindazol-1-yl)methyl]benzoate has a molecular weight of 341.32 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-[(5-nitroindazol-1-yl)methyl]benzoate is sourced from PubChem (CID 22060996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).