(4R)-6-acetyl-4-methyl-1,3-dihydroisochromene-4-carbonitrile

C13H13NO2 — CID 156818540

IUPAC(4R)-6-acetyl-4-methyl-1,3-dihydroisochromene-4-carbonitrile
SMILESCC(=O)c1ccc2c(c1)[C@](C)(C#N)COC2
InChIInChI=1S/C13H13NO2/c1-9(15)10-3-4-11-6-16-8-13(2,7-14)12(11)5-10/h3-5H,6,8H2,1-2H3/t13-/m1/s1
InChIKeyJFGSPAIUSBAPCN-CYBMUJFWSA-N
MW215.25 g/mol
LogP2.20
Rot. Bonds1

About (4R)-6-acetyl-4-methyl-1,3-dihydroisochromene-4-carbonitrile

(4R)-6-acetyl-4-methyl-1,3-dihydroisochromene-4-carbonitrile (PubChem CID 156818540) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (4R)-6-acetyl-4-methyl-1,3-dihydroisochromene-4-carbonitrile.

Molecular Properties

Compound Name(4R)-6-acetyl-4-methyl-1,3-dihydroisochromene-4-carbonitrile
PubChem CID156818540
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(4R)-6-acetyl-4-methyl-1,3-dihydroisochromene-4-carbonitrile
SMILESCC(=O)c1ccc2c(c1)[C@](C)(C#N)COC2
InChIInChI=1S/C13H13NO2/c1-9(15)10-3-4-11-6-16-8-13(2,7-14)12(11)5-10/h3-5H,6,8H2,1-2H3/t13-/m1/s1
InChIKeyJFGSPAIUSBAPCN-CYBMUJFWSA-N
XLogP2.20
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid
CID 156818845
(4R)-4-cyano-4-methyl-N-[[4-[(E)-2-phenylethenyl]-2-pyridinyl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 156819440
(3S)-3-cyano-3-methyl-2H-1-benzofuran-5-carboxylic acid
CID 156819223
(4R)-4-cyano-N-[[3-fluoro-4-(2-phenylethynyl)-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 156819235
1-(3,6,9,12,15,18-hexaoxabicyclo[18.4.0]tetracosa-1(20),21,23-trien-22-yl)ethanone
CID 23276908
(4R)-4-cyano-4-methyl-N-[(2-piperidin-1-yl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide
CID 156819106
(4R)-4-cyano-N-[[2-(4-methoxy-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723457
(4S)-4-isocyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid
CID 168723725
(4R)-4-cyano-4-methyl-N-[[2-(1-methylindazol-6-yl)-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 156819482
(4R)-4-cyano-N-[[6-(2-methoxy-3-pyridinyl)cinnolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723505
N-[[2-(3-bromo-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 166682247
(4R)-4-cyano-4-methyl-N-[[2-(2-morpholin-4-ylpyrimidin-4-yl)-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 168723485

Frequently Asked Questions

What is the IUPAC name of (4R)-6-acetyl-4-methyl-1,3-dihydroisochromene-4-carbonitrile?
The IUPAC name of (4R)-6-acetyl-4-methyl-1,3-dihydroisochromene-4-carbonitrile (CID 156818540) is (4R)-6-acetyl-4-methyl-1,3-dihydroisochromene-4-carbonitrile.
What is the SMILES notation for (4R)-6-acetyl-4-methyl-1,3-dihydroisochromene-4-carbonitrile?
The canonical SMILES for (4R)-6-acetyl-4-methyl-1,3-dihydroisochromene-4-carbonitrile is CC(=O)c1ccc2c(c1)[C@](C)(C#N)COC2.
What is the InChIKey of (4R)-6-acetyl-4-methyl-1,3-dihydroisochromene-4-carbonitrile?
The InChIKey is JFGSPAIUSBAPCN-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H13NO2/c1-9(15)10-3-4-11-6-16-8-13(2,7-14)12(11)5-10/h3-5H,6,8H2,1-2H3/t13-/m1/s1.
What are the key properties of (4R)-6-acetyl-4-methyl-1,3-dihydroisochromene-4-carbonitrile?
(4R)-6-acetyl-4-methyl-1,3-dihydroisochromene-4-carbonitrile has a molecular weight of 215.25 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-acetyl-4-methyl-1,3-dihydroisochromene-4-carbonitrile is sourced from PubChem (CID 156818540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).