methyl (1S)-3-oxo-1,2-dihydroisoindole-1-carboxylate

C10H9NO3 — CID 97359010

IUPACmethyl (1S)-3-oxo-1,2-dihydroisoindole-1-carboxylate
SMILESCOC(=O)[C@H]1NC(=O)c2ccccc21
InChIInChI=1S/C10H9NO3/c1-14-10(13)8-6-4-2-3-5-7(6)9(12)11-8/h2-5,8H,1H3,(H,11,12)/t8-/m0/s1
InChIKeyFTFQEIGJZWIFPE-QMMMGPOBSA-N
MW191.19 g/mol
LogP0.64
Rot. Bonds1

About methyl (1S)-3-oxo-1,2-dihydroisoindole-1-carboxylate

methyl (1S)-3-oxo-1,2-dihydroisoindole-1-carboxylate (PubChem CID 97359010) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is methyl (1S)-3-oxo-1,2-dihydroisoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-3-oxo-1,2-dihydroisoindole-1-carboxylate
PubChem CID97359010
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Namemethyl (1S)-3-oxo-1,2-dihydroisoindole-1-carboxylate
SMILESCOC(=O)[C@H]1NC(=O)c2ccccc21
InChIInChI=1S/C10H9NO3/c1-14-10(13)8-6-4-2-3-5-7(6)9(12)11-8/h2-5,8H,1H3,(H,11,12)/t8-/m0/s1
InChIKeyFTFQEIGJZWIFPE-QMMMGPOBSA-N
XLogP0.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetyl-2,3-dihydroisoindol-1-one
CID 58837111
methyl 5-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylate
CID 53375261
methyl 5-chlorosulfonyl-3-oxo-1,2-dihydroisoindole-1-carboxylate
CID 75525752
(1S)-N-(1-benzylcyclohexyl)-3-oxo-1,2-dihydroisoindole-1-carboxamide
CID 68882774
(3S,4S)-3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one
CID 124583389
3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one
CID 59874658
methyl (3S)-6-amino-1,7-dioxo-3,4,5,6-tetrahydro-2H-2-benzazonine-3-carboxylate;hydrochloride
CID 22852461
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
1,1a,2,7b-tetrahydrocyclopropa[c]isoquinolin-3-one
CID 82274917
3-(hydroxymethyl)-2,3-dihydroisoindol-1-one
CID 119088605
methyl (1S,2S)-1-hydroxy-3-methylidene-1,2-dihydroindene-2-carboxylate
CID 102419080
methyl 2-oxotricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene-9-carboxylate
CID 102398113

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-3-oxo-1,2-dihydroisoindole-1-carboxylate?
The IUPAC name of methyl (1S)-3-oxo-1,2-dihydroisoindole-1-carboxylate (CID 97359010) is methyl (1S)-3-oxo-1,2-dihydroisoindole-1-carboxylate.
What is the SMILES notation for methyl (1S)-3-oxo-1,2-dihydroisoindole-1-carboxylate?
The canonical SMILES for methyl (1S)-3-oxo-1,2-dihydroisoindole-1-carboxylate is COC(=O)[C@H]1NC(=O)c2ccccc21.
What is the InChIKey of methyl (1S)-3-oxo-1,2-dihydroisoindole-1-carboxylate?
The InChIKey is FTFQEIGJZWIFPE-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9NO3/c1-14-10(13)8-6-4-2-3-5-7(6)9(12)11-8/h2-5,8H,1H3,(H,11,12)/t8-/m0/s1.
What are the key properties of methyl (1S)-3-oxo-1,2-dihydroisoindole-1-carboxylate?
methyl (1S)-3-oxo-1,2-dihydroisoindole-1-carboxylate has a molecular weight of 191.19 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-3-oxo-1,2-dihydroisoindole-1-carboxylate is sourced from PubChem (CID 97359010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).