2-benzyl-1-(2-methoxyethyl)-5-nitroindazol-3-one

C17H17N3O4 — CID 127027270

IUPAC2-benzyl-1-(2-methoxyethyl)-5-nitroindazol-3-one
SMILESCOCCn1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C17H17N3O4/c1-24-10-9-18-16-8-7-14(20(22)23)11-15(16)17(21)19(18)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3
InChIKeyZHOCJGXWKGUBMH-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.41
Rot. Bonds6

About 2-benzyl-1-(2-methoxyethyl)-5-nitroindazol-3-one

2-benzyl-1-(2-methoxyethyl)-5-nitroindazol-3-one (PubChem CID 127027270) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-benzyl-1-(2-methoxyethyl)-5-nitroindazol-3-one.

Molecular Properties

Compound Name2-benzyl-1-(2-methoxyethyl)-5-nitroindazol-3-one
PubChem CID127027270
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name2-benzyl-1-(2-methoxyethyl)-5-nitroindazol-3-one
SMILESCOCCn1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C17H17N3O4/c1-24-10-9-18-16-8-7-14(20(22)23)11-15(16)17(21)19(18)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3
InChIKeyZHOCJGXWKGUBMH-UHFFFAOYSA-N
XLogP2.41
TPSA79.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

1-benzyl-5-nitro-2,3-dihydro-1H-indole-2,3-dione
CID 10826725
1-(3-nitrobenzyl)-1H-indole-2,3-dione
CID 1719768
2-(2-Benzyl-5-nitro-3-oxoindazol-1-yl)ethyl acetate
CID 127027918
2-Benzyl-1-(2-hydroxyethyl)-5-nitroindazol-3-one
CID 127030910
2,3-Dihydroindol-1-yl-(3-nitrophenyl)methanone
CID 694109
N-(2-{[(2-methoxyethyl)amino]carbonyl}phenyl)-2-methyl-3-nitrobenzamide
CID 2209193
Morpholin-4-yl-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 2920052
4-(2-benzyl-5-nitro-3-oxoindazol-1-yl)-N,N-dimethylbutanamide
CID 127027268
2-Benzyl-1-ethenyl-5-nitroindazol-3-one
CID 127027879
N-[[4-(dimethylamino)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 9304280
2-Benzyl-1-(3-hydroxypropyl)-5-nitroindazol-3-one
CID 127027269
2-Benzyl-5-nitro-1-prop-2-ynylindazol-3-one
CID 127026960

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(2-methoxyethyl)-5-nitroindazol-3-one?
The IUPAC name of 2-benzyl-1-(2-methoxyethyl)-5-nitroindazol-3-one (CID 127027270) is 2-benzyl-1-(2-methoxyethyl)-5-nitroindazol-3-one.
What is the SMILES notation for 2-benzyl-1-(2-methoxyethyl)-5-nitroindazol-3-one?
The canonical SMILES for 2-benzyl-1-(2-methoxyethyl)-5-nitroindazol-3-one is COCCn1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-(2-methoxyethyl)-5-nitroindazol-3-one?
The InChIKey is ZHOCJGXWKGUBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-24-10-9-18-16-8-7-14(20(22)23)11-15(16)17(21)19(18)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 2-benzyl-1-(2-methoxyethyl)-5-nitroindazol-3-one?
2-benzyl-1-(2-methoxyethyl)-5-nitroindazol-3-one has a molecular weight of 327.34 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(2-methoxyethyl)-5-nitroindazol-3-one is sourced from PubChem (CID 127027270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).