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

C12H12N2O2 — CID 7039088

IUPACmethyl (1R)-1-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccccc2[C@@H]1C#N
InChIInChI=1S/C12H12N2O2/c1-16-12(15)14-7-6-9-4-2-3-5-10(9)11(14)8-13/h2-5,11H,6-7H2,1H3/t11-/m0/s1
InChIKeyRITVWJGKVLKGHU-NSHDSACASA-N
MW216.24 g/mol
LogP1.88
Rot. Bonds

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

methyl (1R)-1-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 7039088) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl (1R)-1-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID7039088
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Namemethyl (1R)-1-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccccc2[C@@H]1C#N
InChIInChI=1S/C12H12N2O2/c1-16-12(15)14-7-6-9-4-2-3-5-10(9)11(14)8-13/h2-5,11H,6-7H2,1H3/t11-/m0/s1
InChIKeyRITVWJGKVLKGHU-NSHDSACASA-N
XLogP1.88
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
methyl (1R)-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122404193
methyl (1R)-1-[(2-chlorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95985712
2-(2-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 77105930
(1S)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 736117
methyl 1-cyano-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 12706004
methyl (1R)-1-[[(3S)-2-oxothiolan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95985726
methyl 1-[(2-oxothiolan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71794185
methyl 1-(furan-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71794172
methyl 1-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71794180
(1S)-2-(2-iodophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 139081239
2-(2-bromophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 77105531

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl (1R)-1-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 7039088) is methyl (1R)-1-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl (1R)-1-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl (1R)-1-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2ccccc2[C@@H]1C#N.
What is the InChIKey of methyl (1R)-1-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is RITVWJGKVLKGHU-NSHDSACASA-N. The full InChI is InChI=1S/C12H12N2O2/c1-16-12(15)14-7-6-9-4-2-3-5-10(9)11(14)8-13/h2-5,11H,6-7H2,1H3/t11-/m0/s1.
What are the key properties of methyl (1R)-1-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl (1R)-1-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 216.24 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 7039088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).