1'-(3,3-dimethyl-2-oxobutyl)-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one

C16H18N2O6 — CID 3320007

IUPAC1'-(3,3-dimethyl-2-oxobutyl)-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCC(C)(C)C(=O)CN1C(=O)C2(OCCO2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H18N2O6/c1-15(2,3)13(19)9-17-12-5-4-10(18(21)22)8-11(12)16(14(17)20)23-6-7-24-16/h4-5,8H,6-7,9H2,1-3H3
InChIKeyCPUZUKJUNISUEP-UHFFFAOYSA-N
MW334.33 g/mol
LogP1.76
Rot. Bonds3

About 1'-(3,3-dimethyl-2-oxobutyl)-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one

1'-(3,3-dimethyl-2-oxobutyl)-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one (PubChem CID 3320007) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is 1'-(3,3-dimethyl-2-oxobutyl)-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-(3,3-dimethyl-2-oxobutyl)-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one
PubChem CID3320007
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name1'-(3,3-dimethyl-2-oxobutyl)-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCC(C)(C)C(=O)CN1C(=O)C2(OCCO2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H18N2O6/c1-15(2,3)13(19)9-17-12-5-4-10(18(21)22)8-11(12)16(14(17)20)23-6-7-24-16/h4-5,8H,6-7,9H2,1-3H3
InChIKeyCPUZUKJUNISUEP-UHFFFAOYSA-N
XLogP1.76
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.76
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'-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 6616065
1'-benzyl-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 142598896
5'-methyl-1'-prop-2-enylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 690354
3,3-dimethyl-1-(3-morpholin-4-ylpropyl)-5-nitroindol-2-one
CID 141173912
1'-ethyl-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-one
CID 58812021
5'-bromo-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 18889670
1-methyl-5-nitrospiro[indole-3,4'-oxane]-2-one
CID 122459681
tert-butyl 5'-nitro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-carboxylate
CID 118186268
methyl 2-methyl-4-(5-nitro-2-oxo-3H-indol-1-yl)but-2-enoate
CID 77076506
1'-prop-2-enylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 7036177
2-amino-1-(3,3-dimethyl-5-nitro-2H-indol-1-yl)ethanone
CID 82480521
diethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate
CID 44518076

Frequently Asked Questions

What is the IUPAC name of 1'-(3,3-dimethyl-2-oxobutyl)-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one?
The IUPAC name of 1'-(3,3-dimethyl-2-oxobutyl)-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one (CID 3320007) is 1'-(3,3-dimethyl-2-oxobutyl)-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-(3,3-dimethyl-2-oxobutyl)-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-(3,3-dimethyl-2-oxobutyl)-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one is CC(C)(C)C(=O)CN1C(=O)C2(OCCO2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1'-(3,3-dimethyl-2-oxobutyl)-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one?
The InChIKey is CPUZUKJUNISUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-15(2,3)13(19)9-17-12-5-4-10(18(21)22)8-11(12)16(14(17)20)23-6-7-24-16/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 1'-(3,3-dimethyl-2-oxobutyl)-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one?
1'-(3,3-dimethyl-2-oxobutyl)-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one has a molecular weight of 334.33 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3,3-dimethyl-2-oxobutyl)-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one is sourced from PubChem (CID 3320007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).