methyl 7-methyl-1-oxo-2H-isoquinoline-3-carboxylate

C12H11NO3 — CID 114517664

IUPACmethyl 7-methyl-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccc(C)cc2c(=O)[nH]1
InChIInChI=1S/C12H11NO3/c1-7-3-4-8-6-10(12(15)16-2)13-11(14)9(8)5-7/h3-6H,1-2H3,(H,13,14)
InChIKeyVRSASQPBXWVCJD-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.62
Rot. Bonds1

About methyl 7-methyl-1-oxo-2H-isoquinoline-3-carboxylate

methyl 7-methyl-1-oxo-2H-isoquinoline-3-carboxylate (PubChem CID 114517664) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is methyl 7-methyl-1-oxo-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-1-oxo-2H-isoquinoline-3-carboxylate
PubChem CID114517664
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Namemethyl 7-methyl-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccc(C)cc2c(=O)[nH]1
InChIInChI=1S/C12H11NO3/c1-7-3-4-8-6-10(12(15)16-2)13-11(14)9(8)5-7/h3-6H,1-2H3,(H,13,14)
InChIKeyVRSASQPBXWVCJD-UHFFFAOYSA-N
XLogP1.62
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-fluoro-7-methyl-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517681
methyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517663
7-methyl-1-oxo-N-pyridin-3-yl-2H-isoquinoline-3-carboxamide
CID 172892515
methyl 5,6-difluoro-1-oxo-2H-isoquinoline-3-carboxylate
CID 53429425
methyl 5,6-dimethyl-1H-indole-2-carboxylate
CID 10867407
methyl 7-methylisoquinoline-1-carboxylate
CID 82572057
methyl 2-amino-5-methyl-1H-indole-3-carboxylate
CID 112695143
hydroxymethyl 1-oxo-2H-isoquinoline-3-carboxylate
CID 140510528
methyl 7-hydroxy-1H-indole-2-carboxylate
CID 13089718
methyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517685
ethane;ethene;fluoro 5-methyl-1H-indole-2-carboxylate
CID 145277131
methyl 7-methyl-4-propan-2-yl-1H-indole-2-carboxylate
CID 54101647

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-1-oxo-2H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 7-methyl-1-oxo-2H-isoquinoline-3-carboxylate (CID 114517664) is methyl 7-methyl-1-oxo-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-methyl-1-oxo-2H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 7-methyl-1-oxo-2H-isoquinoline-3-carboxylate is COC(=O)c1cc2ccc(C)cc2c(=O)[nH]1.
What is the InChIKey of methyl 7-methyl-1-oxo-2H-isoquinoline-3-carboxylate?
The InChIKey is VRSASQPBXWVCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-7-3-4-8-6-10(12(15)16-2)13-11(14)9(8)5-7/h3-6H,1-2H3,(H,13,14).
What are the key properties of methyl 7-methyl-1-oxo-2H-isoquinoline-3-carboxylate?
methyl 7-methyl-1-oxo-2H-isoquinoline-3-carboxylate has a molecular weight of 217.22 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-1-oxo-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 114517664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).