1-methyl-5-nitrospiro[indole-3,4'-oxane]-2-one

C13H14N2O4 — CID 122459681

IUPAC1-methyl-5-nitrospiro[indole-3,4'-oxane]-2-one
SMILESCN1C(=O)C2(CCOCC2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H14N2O4/c1-14-11-3-2-9(15(17)18)8-10(11)13(12(14)16)4-6-19-7-5-13/h2-3,8H,4-7H2,1H3
InChIKeyRGWAYQNXPUBSBY-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.62
Rot. Bonds1

About 1-methyl-5-nitrospiro[indole-3,4'-oxane]-2-one

1-methyl-5-nitrospiro[indole-3,4'-oxane]-2-one (PubChem CID 122459681) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 1-methyl-5-nitrospiro[indole-3,4'-oxane]-2-one.

Molecular Properties

Compound Name1-methyl-5-nitrospiro[indole-3,4'-oxane]-2-one
PubChem CID122459681
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name1-methyl-5-nitrospiro[indole-3,4'-oxane]-2-one
SMILESCN1C(=O)C2(CCOCC2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H14N2O4/c1-14-11-3-2-9(15(17)18)8-10(11)13(12(14)16)4-6-19-7-5-13/h2-3,8H,4-7H2,1H3
InChIKeyRGWAYQNXPUBSBY-UHFFFAOYSA-N
XLogP1.62
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'-ethyl-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-one
CID 58812021
9,9,10-trimethyl-2-nitroacridine
CID 53253608
3,3-dimethyl-1-(3-morpholin-4-ylpropyl)-5-nitroindol-2-one
CID 141173912
(3R,3'S)-1-methyl-4'-methylidene-5-nitro-3'-(trifluoromethyl)spiro[indole-3,2'-oxolane]-2-one
CID 145453129
CID 132989920
CID 132989920
(4aR)-4a,9-dimethyl-6-nitro-3,4-dihydro-2H-carbazole
CID 124578333
tert-butyl 5'-nitro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-carboxylate
CID 118186268
(1-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)carbamic acid
CID 146524669
4-(2-amino-5-nitrophenyl)oxane-4-carboxylic acid
CID 106702274
(3R)-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-methyl-5-nitroindol-2-one
CID 7479372
formic acid;1-methyl-5-[(1-methylpyrazol-4-yl)methylamino]spiro[indole-3,4'-oxane]-2-one
CID 155869129
8'-chloro-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one
CID 167311043

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-nitrospiro[indole-3,4'-oxane]-2-one?
The IUPAC name of 1-methyl-5-nitrospiro[indole-3,4'-oxane]-2-one (CID 122459681) is 1-methyl-5-nitrospiro[indole-3,4'-oxane]-2-one.
What is the SMILES notation for 1-methyl-5-nitrospiro[indole-3,4'-oxane]-2-one?
The canonical SMILES for 1-methyl-5-nitrospiro[indole-3,4'-oxane]-2-one is CN1C(=O)C2(CCOCC2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-methyl-5-nitrospiro[indole-3,4'-oxane]-2-one?
The InChIKey is RGWAYQNXPUBSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-14-11-3-2-9(15(17)18)8-10(11)13(12(14)16)4-6-19-7-5-13/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-methyl-5-nitrospiro[indole-3,4'-oxane]-2-one?
1-methyl-5-nitrospiro[indole-3,4'-oxane]-2-one has a molecular weight of 262.26 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitrospiro[indole-3,4'-oxane]-2-one is sourced from PubChem (CID 122459681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).