methyl 1-cyano-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C13H14N2O2 — CID 12706004

IUPACmethyl 1-cyano-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2C(C#N)N1C
InChIInChI=1S/C13H14N2O2/c1-15-11(13(16)17-2)7-9-5-3-4-6-10(9)12(15)8-14/h3-6,11-12H,7H2,1-2H3
InChIKeyKXDBBFCZCDTPPG-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.28
Rot. Bonds1

About methyl 1-cyano-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 1-cyano-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 12706004) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl 1-cyano-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyano-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID12706004
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namemethyl 1-cyano-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2C(C#N)N1C
InChIInChI=1S/C13H14N2O2/c1-15-11(13(16)17-2)7-9-5-3-4-6-10(9)12(15)8-14/h3-6,11-12H,7H2,1-2H3
InChIKeyKXDBBFCZCDTPPG-UHFFFAOYSA-N
XLogP1.28
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-cyano-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 1-cyano-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 12706004) is methyl 1-cyano-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-cyano-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-cyano-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2C(C#N)N1C.
What is the InChIKey of methyl 1-cyano-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is KXDBBFCZCDTPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-15-11(13(16)17-2)7-9-5-3-4-6-10(9)12(15)8-14/h3-6,11-12H,7H2,1-2H3.
What are the key properties of methyl 1-cyano-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 1-cyano-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyano-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 12706004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).