(3R)-7-hydroxy-3-methyl-2-methylidene-3H-isoindol-2-ium-1-one

C10H10NO2+ — CID 123952264

IUPAC(3R)-7-hydroxy-3-methyl-2-methylidene-3H-isoindol-2-ium-1-one
SMILESC=[N+]1C(=O)c2c(O)cccc2[C@H]1C
InChIInChI=1S/C10H9NO2/c1-6-7-4-3-5-8(12)9(7)10(13)11(6)2/h3-6H,2H2,1H3/p+1/t6-/m1/s1
InChIKeyFWPBQUKDIYPSQS-ZCFIWIBFSA-O
MW176.19 g/mol
LogP1.32
Rot. Bonds

About (3R)-7-hydroxy-3-methyl-2-methylidene-3H-isoindol-2-ium-1-one

(3R)-7-hydroxy-3-methyl-2-methylidene-3H-isoindol-2-ium-1-one (PubChem CID 123952264) has the molecular formula C10H10NO2+ and a molecular weight of 176.19 g/mol. Its IUPAC name is (3R)-7-hydroxy-3-methyl-2-methylidene-3H-isoindol-2-ium-1-one.

Molecular Properties

Compound Name(3R)-7-hydroxy-3-methyl-2-methylidene-3H-isoindol-2-ium-1-one
PubChem CID123952264
Molecular FormulaC10H10NO2+
Molecular Weight176.19 g/mol
Exact Mass176.07
IUPAC Name(3R)-7-hydroxy-3-methyl-2-methylidene-3H-isoindol-2-ium-1-one
SMILESC=[N+]1C(=O)c2c(O)cccc2[C@H]1C
InChIInChI=1S/C10H9NO2/c1-6-7-4-3-5-8(12)9(7)10(13)11(6)2/h3-6H,2H2,1H3/p+1/t6-/m1/s1
InChIKeyFWPBQUKDIYPSQS-ZCFIWIBFSA-O
XLogP1.32
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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5-hydroxy-2-methyl-2,3-dihydronaphthalene-1,4-dione
CID 14412241
4,8-dihydroxy-3-(2-hydroxypropyl)-3,4-dihydroisochromen-1-one
CID 163155632
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Frequently Asked Questions

What is the IUPAC name of (3R)-7-hydroxy-3-methyl-2-methylidene-3H-isoindol-2-ium-1-one?
The IUPAC name of (3R)-7-hydroxy-3-methyl-2-methylidene-3H-isoindol-2-ium-1-one (CID 123952264) is (3R)-7-hydroxy-3-methyl-2-methylidene-3H-isoindol-2-ium-1-one.
What is the SMILES notation for (3R)-7-hydroxy-3-methyl-2-methylidene-3H-isoindol-2-ium-1-one?
The canonical SMILES for (3R)-7-hydroxy-3-methyl-2-methylidene-3H-isoindol-2-ium-1-one is C=[N+]1C(=O)c2c(O)cccc2[C@H]1C.
What is the InChIKey of (3R)-7-hydroxy-3-methyl-2-methylidene-3H-isoindol-2-ium-1-one?
The InChIKey is FWPBQUKDIYPSQS-ZCFIWIBFSA-O. The full InChI is InChI=1S/C10H9NO2/c1-6-7-4-3-5-8(12)9(7)10(13)11(6)2/h3-6H,2H2,1H3/p+1/t6-/m1/s1.
What are the key properties of (3R)-7-hydroxy-3-methyl-2-methylidene-3H-isoindol-2-ium-1-one?
(3R)-7-hydroxy-3-methyl-2-methylidene-3H-isoindol-2-ium-1-one has a molecular weight of 176.19 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-hydroxy-3-methyl-2-methylidene-3H-isoindol-2-ium-1-one is sourced from PubChem (CID 123952264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).