methyl (2Z)-2-[(3S)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetate

C13H13NO3 — CID 101203831

IUPACmethyl (2Z)-2-[(3S)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetate
SMILESCOC(=O)/C=C1/c2ccccc2C(=O)N[C@H]1C
InChIInChI=1S/C13H13NO3/c1-8-11(7-12(15)17-2)9-5-3-4-6-10(9)13(16)14-8/h3-8H,1-2H3,(H,14,16)/b11-7+/t8-/m0/s1
InChIKeyMCIMAMKFWOTTGB-LBTPYSACSA-N
MW231.25 g/mol
LogP1.37
Rot. Bonds1

About methyl (2Z)-2-[(3S)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetate

methyl (2Z)-2-[(3S)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetate (PubChem CID 101203831) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl (2Z)-2-[(3S)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(3S)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetate
PubChem CID101203831
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namemethyl (2Z)-2-[(3S)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetate
SMILESCOC(=O)/C=C1/c2ccccc2C(=O)N[C@H]1C
InChIInChI=1S/C13H13NO3/c1-8-11(7-12(15)17-2)9-5-3-4-6-10(9)13(16)14-8/h3-8H,1-2H3,(H,14,16)/b11-7+/t8-/m0/s1
InChIKeyMCIMAMKFWOTTGB-LBTPYSACSA-N
XLogP1.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(3S)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(3S)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetate (CID 101203831) is methyl (2Z)-2-[(3S)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(3S)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(3S)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetate is COC(=O)/C=C1/c2ccccc2C(=O)N[C@H]1C.
What is the InChIKey of methyl (2Z)-2-[(3S)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetate?
The InChIKey is MCIMAMKFWOTTGB-LBTPYSACSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8-11(7-12(15)17-2)9-5-3-4-6-10(9)13(16)14-8/h3-8H,1-2H3,(H,14,16)/b11-7+/t8-/m0/s1.
What are the key properties of methyl (2Z)-2-[(3S)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetate?
methyl (2Z)-2-[(3S)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetate has a molecular weight of 231.25 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(3S)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetate is sourced from PubChem (CID 101203831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).