1-(5-nitroindazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one

C22H17N3O5 — CID 162663082

IUPAC1-(5-nitroindazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one
SMILESO=C(COc1ccc(Oc2ccccc2)cc1)Cn1ncc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H17N3O5/c26-18(14-24-22-11-6-17(25(27)28)12-16(22)13-23-24)15-29-19-7-9-21(10-8-19)30-20-4-2-1-3-5-20/h1-13H,14-15H2
InChIKeyKECBIBUMMZMARA-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.38
Rot. Bonds8

About 1-(5-nitroindazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one

1-(5-nitroindazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one (PubChem CID 162663082) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is 1-(5-nitroindazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one.

Molecular Properties

Compound Name1-(5-nitroindazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one
PubChem CID162663082
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name1-(5-nitroindazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one
SMILESO=C(COc1ccc(Oc2ccccc2)cc1)Cn1ncc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H17N3O5/c26-18(14-24-22-11-6-17(25(27)28)12-16(22)13-23-24)15-29-19-7-9-21(10-8-19)30-20-4-2-1-3-5-20/h1-13H,14-15H2
InChIKeyKECBIBUMMZMARA-UHFFFAOYSA-N
XLogP4.38
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.38
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 1-(5-nitroindazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one?
The IUPAC name of 1-(5-nitroindazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one (CID 162663082) is 1-(5-nitroindazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one.
What is the SMILES notation for 1-(5-nitroindazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one?
The canonical SMILES for 1-(5-nitroindazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one is O=C(COc1ccc(Oc2ccccc2)cc1)Cn1ncc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-(5-nitroindazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one?
The InChIKey is KECBIBUMMZMARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5/c26-18(14-24-22-11-6-17(25(27)28)12-16(22)13-23-24)15-29-19-7-9-21(10-8-19)30-20-4-2-1-3-5-20/h1-13H,14-15H2.
What are the key properties of 1-(5-nitroindazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one?
1-(5-nitroindazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one has a molecular weight of 403.39 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitroindazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one is sourced from PubChem (CID 162663082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).