methyl 3-(2-benzyl-5-nitro-3-oxoindazol-1-yl)propanoate

C18H17N3O5 — CID 127026963

IUPACmethyl 3-(2-benzyl-5-nitro-3-oxoindazol-1-yl)propanoate
SMILESCOC(=O)CCn1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C18H17N3O5/c1-26-17(22)9-10-19-16-8-7-14(21(24)25)11-15(16)18(23)20(19)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3
InChIKeyIOFDTQYPDXIGRN-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.32
Rot. Bonds6

About methyl 3-(2-benzyl-5-nitro-3-oxoindazol-1-yl)propanoate

methyl 3-(2-benzyl-5-nitro-3-oxoindazol-1-yl)propanoate (PubChem CID 127026963) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is methyl 3-(2-benzyl-5-nitro-3-oxoindazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-benzyl-5-nitro-3-oxoindazol-1-yl)propanoate
PubChem CID127026963
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Namemethyl 3-(2-benzyl-5-nitro-3-oxoindazol-1-yl)propanoate
SMILESCOC(=O)CCn1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C18H17N3O5/c1-26-17(22)9-10-19-16-8-7-14(21(24)25)11-15(16)18(23)20(19)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3
InChIKeyIOFDTQYPDXIGRN-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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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
4-(2-benzyl-5-nitro-3-oxoindazol-1-yl)-N,N-dimethylbutanamide
CID 127027268
2-Benzyl-1-ethenyl-5-nitroindazol-3-one
CID 127027879
2-Benzyl-1-(3-hydroxypropyl)-5-nitroindazol-3-one
CID 127027269
2-Benzyl-5-nitro-1-prop-2-ynylindazol-3-one
CID 127026960
2-(2-Benzyl-5-nitro-3-oxoindazol-1-yl)acetonitrile
CID 127026962
2-Benzyl-1-(2-methoxyethyl)-5-nitroindazol-3-one
CID 127027270
2-Benzyl-1-(3-ethoxypropyl)-5-nitroindazol-3-one
CID 127027917

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-benzyl-5-nitro-3-oxoindazol-1-yl)propanoate?
The IUPAC name of methyl 3-(2-benzyl-5-nitro-3-oxoindazol-1-yl)propanoate (CID 127026963) is methyl 3-(2-benzyl-5-nitro-3-oxoindazol-1-yl)propanoate.
What is the SMILES notation for methyl 3-(2-benzyl-5-nitro-3-oxoindazol-1-yl)propanoate?
The canonical SMILES for methyl 3-(2-benzyl-5-nitro-3-oxoindazol-1-yl)propanoate is COC(=O)CCn1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1.
What is the InChIKey of methyl 3-(2-benzyl-5-nitro-3-oxoindazol-1-yl)propanoate?
The InChIKey is IOFDTQYPDXIGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-26-17(22)9-10-19-16-8-7-14(21(24)25)11-15(16)18(23)20(19)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3.
What are the key properties of methyl 3-(2-benzyl-5-nitro-3-oxoindazol-1-yl)propanoate?
methyl 3-(2-benzyl-5-nitro-3-oxoindazol-1-yl)propanoate 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 methyl 3-(2-benzyl-5-nitro-3-oxoindazol-1-yl)propanoate is sourced from PubChem (CID 127026963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).