1'-benzyl-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one

C17H14N2O5 — CID 142598896

IUPAC1'-benzyl-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESO=C1N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2C12OCCO2
InChIInChI=1S/C17H14N2O5/c20-16-17(23-8-9-24-17)14-10-13(19(21)22)6-7-15(14)18(16)11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2
InChIKeyORJDOLXBWKGWLG-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.34
Rot. Bonds3

About 1'-benzyl-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one

1'-benzyl-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one (PubChem CID 142598896) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 1'-benzyl-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-benzyl-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one
PubChem CID142598896
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name1'-benzyl-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESO=C1N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2C12OCCO2
InChIInChI=1S/C17H14N2O5/c20-16-17(23-8-9-24-17)14-10-13(19(21)22)6-7-15(14)18(16)11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2
InChIKeyORJDOLXBWKGWLG-UHFFFAOYSA-N
XLogP2.34
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.34
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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Related Compounds

1'-benzylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 7036178
1'-(3,3-dimethyl-2-oxobutyl)-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 3320007
1'-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 6616065
1-benzyl-6-nitro-3,4-dihydroquinazolin-2-one
CID 170748618
(4'aS,5R)-1-benzyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 40941194
(4'aR,5S)-1-benzyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 100887014
1'-[(4-phenylmethoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9191054
1-benzyl-5-nitro-3-pyrrol-1-yl-3H-indol-2-one
CID 102276840
5'-chloro-1'-[(2-chlorophenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9196256
2-(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetate
CID 1247232
1-benzyl-6-nitro-3-propan-2-yl-3,4-dihydroquinolin-2-one
CID 170748384
1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one
CID 17138691

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one?
The IUPAC name of 1'-benzyl-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one (CID 142598896) is 1'-benzyl-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-benzyl-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-benzyl-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one is O=C1N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2C12OCCO2.
What is the InChIKey of 1'-benzyl-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one?
The InChIKey is ORJDOLXBWKGWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c20-16-17(23-8-9-24-17)14-10-13(19(21)22)6-7-15(14)18(16)11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2.
What are the key properties of 1'-benzyl-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one?
1'-benzyl-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one has a molecular weight of 326.31 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one is sourced from PubChem (CID 142598896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).