ethyl 2-methylpropanoate;isoquinoline

C15H19NO2 — CID 158006464

IUPACethyl 2-methylpropanoate;isoquinoline
SMILESCCOC(=O)C(C)C.c1ccc2cnccc2c1
InChIInChI=1S/C9H7N.C6H12O2/c1-2-4-9-7-10-6-5-8(9)3-1;1-4-8-6(7)5(2)3/h1-7H;5H,4H2,1-3H3
InChIKeyFEISXLBOQOGLLF-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.44
Rot. Bonds2

About ethyl 2-methylpropanoate;isoquinoline

ethyl 2-methylpropanoate;isoquinoline (PubChem CID 158006464) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl 2-methylpropanoate;isoquinoline.

Molecular Properties

Compound Nameethyl 2-methylpropanoate;isoquinoline
PubChem CID158006464
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Nameethyl 2-methylpropanoate;isoquinoline
SMILESCCOC(=O)C(C)C.c1ccc2cnccc2c1
InChIInChI=1S/C9H7N.C6H12O2/c1-2-4-9-7-10-6-5-8(9)3-1;1-4-8-6(7)5(2)3/h1-7H;5H,4H2,1-3H3
InChIKeyFEISXLBOQOGLLF-UHFFFAOYSA-N
XLogP3.44
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

anisole;ethyl 2-methylpropanoate
CID 177064087
acetic acid;isoquinoline
CID 66713221
hydroxylamine;isoquinoline
CID 158472415
isoquinoline;propane-1-sulfonic acid
CID 23498188
amino 2,2-dihydroxyacetate;isoquinoline;platinum
CID 87850656
ethyl 2,3-dihydroxy-3-isoquinolin-8-ylpropanoate
CID 171866326
ethyl 2-isoquinolin-6-ylacetate
CID 53408596
ethane;isoquinoline;hydroiodide
CID 153349858
lithium;di(propan-2-yl)azanide;ethyl 2-isoquinolin-5-ylpropanoate
CID 87935686
2-isoquinolin-7-ylethyl 2-methylpropanoate
CID 138464799
ethyl 3-propan-2-ylpyridine-4-carboxylate
CID 131699762
but-2-enedioic acid;isoquinoline
CID 66628488

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylpropanoate;isoquinoline?
The IUPAC name of ethyl 2-methylpropanoate;isoquinoline (CID 158006464) is ethyl 2-methylpropanoate;isoquinoline.
What is the SMILES notation for ethyl 2-methylpropanoate;isoquinoline?
The canonical SMILES for ethyl 2-methylpropanoate;isoquinoline is CCOC(=O)C(C)C.c1ccc2cnccc2c1.
What is the InChIKey of ethyl 2-methylpropanoate;isoquinoline?
The InChIKey is FEISXLBOQOGLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C6H12O2/c1-2-4-9-7-10-6-5-8(9)3-1;1-4-8-6(7)5(2)3/h1-7H;5H,4H2,1-3H3.
What are the key properties of ethyl 2-methylpropanoate;isoquinoline?
ethyl 2-methylpropanoate;isoquinoline has a molecular weight of 245.32 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylpropanoate;isoquinoline is sourced from PubChem (CID 158006464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).