2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)ethyl acetate

C18H17N3O5 — CID 127027918

IUPAC2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)ethyl acetate
SMILESCC(=O)OCCn1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C18H17N3O5/c1-13(22)26-10-9-19-17-8-7-15(21(24)25)11-16(17)18(23)20(19)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3
InChIKeyGRCYUZFKNZGSHX-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.32
Rot. Bonds6

About 2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)ethyl acetate

2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)ethyl acetate (PubChem CID 127027918) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)ethyl acetate.

Molecular Properties

Compound Name2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)ethyl acetate
PubChem CID127027918
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)ethyl acetate
SMILESCC(=O)OCCn1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C18H17N3O5/c1-13(22)26-10-9-19-17-8-7-15(21(24)25)11-16(17)18(23)20(19)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3
InChIKeyGRCYUZFKNZGSHX-UHFFFAOYSA-N
XLogP2.32
TPSA96.37 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 ≤ 52.32
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 2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)ethyl acetate?
The IUPAC name of 2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)ethyl acetate (CID 127027918) is 2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)ethyl acetate.
What is the SMILES notation for 2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)ethyl acetate?
The canonical SMILES for 2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)ethyl acetate is CC(=O)OCCn1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)ethyl acetate?
The InChIKey is GRCYUZFKNZGSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-13(22)26-10-9-19-17-8-7-15(21(24)25)11-16(17)18(23)20(19)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)ethyl acetate?
2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)ethyl acetate has a molecular weight of 355.35 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)ethyl acetate is sourced from PubChem (CID 127027918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).