methyl 2-[4-(indazol-1-ylmethyl)-2-nitrophenoxy]propanoate

C18H17N3O5 — CID 66717225

IUPACmethyl 2-[4-(indazol-1-ylmethyl)-2-nitrophenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(Cn2ncc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O5/c1-12(18(22)25-2)26-17-8-7-13(9-16(17)21(23)24)11-20-15-6-4-3-5-14(15)10-19-20/h3-10,12H,11H2,1-2H3
InChIKeyBUGJKMCIACYYND-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.93
Rot. Bonds6

About methyl 2-[4-(indazol-1-ylmethyl)-2-nitrophenoxy]propanoate

methyl 2-[4-(indazol-1-ylmethyl)-2-nitrophenoxy]propanoate (PubChem CID 66717225) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is methyl 2-[4-(indazol-1-ylmethyl)-2-nitrophenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(indazol-1-ylmethyl)-2-nitrophenoxy]propanoate
PubChem CID66717225
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Namemethyl 2-[4-(indazol-1-ylmethyl)-2-nitrophenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(Cn2ncc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O5/c1-12(18(22)25-2)26-17-8-7-13(9-16(17)21(23)24)11-20-15-6-4-3-5-14(15)10-19-20/h3-10,12H,11H2,1-2H3
InChIKeyBUGJKMCIACYYND-UHFFFAOYSA-N
XLogP2.93
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.93
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 2-[4-(indazol-1-ylmethyl)-2-nitrophenoxy]propanoate?
The IUPAC name of methyl 2-[4-(indazol-1-ylmethyl)-2-nitrophenoxy]propanoate (CID 66717225) is methyl 2-[4-(indazol-1-ylmethyl)-2-nitrophenoxy]propanoate.
What is the SMILES notation for methyl 2-[4-(indazol-1-ylmethyl)-2-nitrophenoxy]propanoate?
The canonical SMILES for methyl 2-[4-(indazol-1-ylmethyl)-2-nitrophenoxy]propanoate is COC(=O)C(C)Oc1ccc(Cn2ncc3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[4-(indazol-1-ylmethyl)-2-nitrophenoxy]propanoate?
The InChIKey is BUGJKMCIACYYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-12(18(22)25-2)26-17-8-7-13(9-16(17)21(23)24)11-20-15-6-4-3-5-14(15)10-19-20/h3-10,12H,11H2,1-2H3.
What are the key properties of methyl 2-[4-(indazol-1-ylmethyl)-2-nitrophenoxy]propanoate?
methyl 2-[4-(indazol-1-ylmethyl)-2-nitrophenoxy]propanoate has a molecular weight of 355.35 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(indazol-1-ylmethyl)-2-nitrophenoxy]propanoate is sourced from PubChem (CID 66717225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).