2-(2-methylpropyl)-1-oxidoindol-1-ium-3-one

C12H13NO2 — CID 44820409

IUPAC2-(2-methylpropyl)-1-oxidoindol-1-ium-3-one
SMILESCC(C)CC1=[N+]([O-])c2ccccc2C1=O
InChIInChI=1S/C12H13NO2/c1-8(2)7-11-12(14)9-5-3-4-6-10(9)13(11)15/h3-6,8H,7H2,1-2H3
InChIKeyODPYQVOTBHNHPS-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.51
Rot. Bonds2

About 2-(2-methylpropyl)-1-oxidoindol-1-ium-3-one

2-(2-methylpropyl)-1-oxidoindol-1-ium-3-one (PubChem CID 44820409) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-oxidoindol-1-ium-3-one.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-oxidoindol-1-ium-3-one
PubChem CID44820409
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-(2-methylpropyl)-1-oxidoindol-1-ium-3-one
SMILESCC(C)CC1=[N+]([O-])c2ccccc2C1=O
InChIInChI=1S/C12H13NO2/c1-8(2)7-11-12(14)9-5-3-4-6-10(9)13(11)15/h3-6,8H,7H2,1-2H3
InChIKeyODPYQVOTBHNHPS-UHFFFAOYSA-N
XLogP2.51
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1-oxidoindol-1-ium-3-one?
The IUPAC name of 2-(2-methylpropyl)-1-oxidoindol-1-ium-3-one (CID 44820409) is 2-(2-methylpropyl)-1-oxidoindol-1-ium-3-one.
What is the SMILES notation for 2-(2-methylpropyl)-1-oxidoindol-1-ium-3-one?
The canonical SMILES for 2-(2-methylpropyl)-1-oxidoindol-1-ium-3-one is CC(C)CC1=[N+]([O-])c2ccccc2C1=O.
What is the InChIKey of 2-(2-methylpropyl)-1-oxidoindol-1-ium-3-one?
The InChIKey is ODPYQVOTBHNHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-8(2)7-11-12(14)9-5-3-4-6-10(9)13(11)15/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-1-oxidoindol-1-ium-3-one?
2-(2-methylpropyl)-1-oxidoindol-1-ium-3-one has a molecular weight of 203.24 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-oxidoindol-1-ium-3-one is sourced from PubChem (CID 44820409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).