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

C16H15N3O4 — CID 127030910

IUPAC2-benzyl-1-(2-hydroxyethyl)-5-nitroindazol-3-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2n(CCO)n1Cc1ccccc1
InChIInChI=1S/C16H15N3O4/c20-9-8-17-15-7-6-13(19(22)23)10-14(15)16(21)18(17)11-12-4-2-1-3-5-12/h1-7,10,20H,8-9,11H2
InChIKeyAEWFHOVKMDVDGV-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.75
Rot. Bonds5

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

2-benzyl-1-(2-hydroxyethyl)-5-nitroindazol-3-one (PubChem CID 127030910) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-benzyl-1-(2-hydroxyethyl)-5-nitroindazol-3-one.

Molecular Properties

Compound Name2-benzyl-1-(2-hydroxyethyl)-5-nitroindazol-3-one
PubChem CID127030910
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name2-benzyl-1-(2-hydroxyethyl)-5-nitroindazol-3-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2n(CCO)n1Cc1ccccc1
InChIInChI=1S/C16H15N3O4/c20-9-8-17-15-7-6-13(19(22)23)10-14(15)16(21)18(17)11-12-4-2-1-3-5-12/h1-7,10,20H,8-9,11H2
InChIKeyAEWFHOVKMDVDGV-UHFFFAOYSA-N
XLogP1.75
TPSA90.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
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
2,3-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
1H-Indole-2,3-dione, 1-[(2-nitrophenyl)methyl]-
CID 2208775
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
Methyl 3-(2-benzyl-5-nitro-3-oxoindazol-1-yl)propanoate
CID 127026963
2-Benzyl-1-(2-methoxyethyl)-5-nitroindazol-3-one
CID 127027270

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(2-hydroxyethyl)-5-nitroindazol-3-one?
The IUPAC name of 2-benzyl-1-(2-hydroxyethyl)-5-nitroindazol-3-one (CID 127030910) is 2-benzyl-1-(2-hydroxyethyl)-5-nitroindazol-3-one.
What is the SMILES notation for 2-benzyl-1-(2-hydroxyethyl)-5-nitroindazol-3-one?
The canonical SMILES for 2-benzyl-1-(2-hydroxyethyl)-5-nitroindazol-3-one is O=c1c2cc([N+](=O)[O-])ccc2n(CCO)n1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-(2-hydroxyethyl)-5-nitroindazol-3-one?
The InChIKey is AEWFHOVKMDVDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c20-9-8-17-15-7-6-13(19(22)23)10-14(15)16(21)18(17)11-12-4-2-1-3-5-12/h1-7,10,20H,8-9,11H2.
What are the key properties of 2-benzyl-1-(2-hydroxyethyl)-5-nitroindazol-3-one?
2-benzyl-1-(2-hydroxyethyl)-5-nitroindazol-3-one has a molecular weight of 313.31 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(2-hydroxyethyl)-5-nitroindazol-3-one is sourced from PubChem (CID 127030910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).