1,1-dimethyl-2-oxidoisoindol-2-ium

C10H11NO — CID 10487185

IUPAC1,1-dimethyl-2-oxidoisoindol-2-ium
SMILESCC1(C)c2ccccc2C=[N+]1[O-]
InChIInChI=1S/C10H11NO/c1-10(2)9-6-4-3-5-8(9)7-11(10)12/h3-7H,1-2H3
InChIKeyMVNTXWQFBYENIH-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.86
Rot. Bonds

About 1,1-dimethyl-2-oxidoisoindol-2-ium

1,1-dimethyl-2-oxidoisoindol-2-ium (PubChem CID 10487185) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 1,1-dimethyl-2-oxidoisoindol-2-ium.

Molecular Properties

Compound Name1,1-dimethyl-2-oxidoisoindol-2-ium
PubChem CID10487185
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name1,1-dimethyl-2-oxidoisoindol-2-ium
SMILESCC1(C)c2ccccc2C=[N+]1[O-]
InChIInChI=1S/C10H11NO/c1-10(2)9-6-4-3-5-8(9)7-11(10)12/h3-7H,1-2H3
InChIKeyMVNTXWQFBYENIH-UHFFFAOYSA-N
XLogP1.86
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,1-dimethyl-2-oxidoisoindol-2-ium?
The IUPAC name of 1,1-dimethyl-2-oxidoisoindol-2-ium (CID 10487185) is 1,1-dimethyl-2-oxidoisoindol-2-ium.
What is the SMILES notation for 1,1-dimethyl-2-oxidoisoindol-2-ium?
The canonical SMILES for 1,1-dimethyl-2-oxidoisoindol-2-ium is CC1(C)c2ccccc2C=[N+]1[O-].
What is the InChIKey of 1,1-dimethyl-2-oxidoisoindol-2-ium?
The InChIKey is MVNTXWQFBYENIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-10(2)9-6-4-3-5-8(9)7-11(10)12/h3-7H,1-2H3.
What are the key properties of 1,1-dimethyl-2-oxidoisoindol-2-ium?
1,1-dimethyl-2-oxidoisoindol-2-ium has a molecular weight of 161.20 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2-oxidoisoindol-2-ium is sourced from PubChem (CID 10487185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).