2-benzyl-5-nitro-1-propylindazol-3-one

C17H17N3O3 — CID 70683231

IUPAC2-benzyl-5-nitro-1-propylindazol-3-one
SMILESCCCn1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C17H17N3O3/c1-2-10-18-16-9-8-14(20(22)23)11-15(16)17(21)19(18)12-13-6-4-3-5-7-13/h3-9,11H,2,10,12H2,1H3
InChIKeyVOSYGXWUUNKDOP-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.17
Rot. Bonds5

About 2-benzyl-5-nitro-1-propylindazol-3-one

2-benzyl-5-nitro-1-propylindazol-3-one (PubChem CID 70683231) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-benzyl-5-nitro-1-propylindazol-3-one.

Molecular Properties

Compound Name2-benzyl-5-nitro-1-propylindazol-3-one
PubChem CID70683231
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name2-benzyl-5-nitro-1-propylindazol-3-one
SMILESCCCn1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C17H17N3O3/c1-2-10-18-16-9-8-14(20(22)23)11-15(16)17(21)19(18)12-13-6-4-3-5-7-13/h3-9,11H,2,10,12H2,1H3
InChIKeyVOSYGXWUUNKDOP-UHFFFAOYSA-N
XLogP3.17
TPSA70.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-benzyl-5-nitro-1-propylindazol-3-one?
The IUPAC name of 2-benzyl-5-nitro-1-propylindazol-3-one (CID 70683231) is 2-benzyl-5-nitro-1-propylindazol-3-one.
What is the SMILES notation for 2-benzyl-5-nitro-1-propylindazol-3-one?
The canonical SMILES for 2-benzyl-5-nitro-1-propylindazol-3-one is CCCn1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-nitro-1-propylindazol-3-one?
The InChIKey is VOSYGXWUUNKDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-2-10-18-16-9-8-14(20(22)23)11-15(16)17(21)19(18)12-13-6-4-3-5-7-13/h3-9,11H,2,10,12H2,1H3.
What are the key properties of 2-benzyl-5-nitro-1-propylindazol-3-one?
2-benzyl-5-nitro-1-propylindazol-3-one has a molecular weight of 311.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-nitro-1-propylindazol-3-one is sourced from PubChem (CID 70683231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).