2-(3-methoxy-1-methyl-2,3-dihydroinden-1-yl)propanedinitrile

C14H14N2O — CID 102128990

IUPAC2-(3-methoxy-1-methyl-2,3-dihydroinden-1-yl)propanedinitrile
SMILESCOC1CC(C)(C(C#N)C#N)c2ccccc21
InChIInChI=1S/C14H14N2O/c1-14(10(8-15)9-16)7-13(17-2)11-5-3-4-6-12(11)14/h3-6,10,13H,7H2,1-2H3
InChIKeyFRAVRNDJLVHDNH-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.70
Rot. Bonds2

About 2-(3-methoxy-1-methyl-2,3-dihydroinden-1-yl)propanedinitrile

2-(3-methoxy-1-methyl-2,3-dihydroinden-1-yl)propanedinitrile (PubChem CID 102128990) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-(3-methoxy-1-methyl-2,3-dihydroinden-1-yl)propanedinitrile.

Molecular Properties

Compound Name2-(3-methoxy-1-methyl-2,3-dihydroinden-1-yl)propanedinitrile
PubChem CID102128990
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name2-(3-methoxy-1-methyl-2,3-dihydroinden-1-yl)propanedinitrile
SMILESCOC1CC(C)(C(C#N)C#N)c2ccccc21
InChIInChI=1S/C14H14N2O/c1-14(10(8-15)9-16)7-13(17-2)11-5-3-4-6-12(11)14/h3-6,10,13H,7H2,1-2H3
InChIKeyFRAVRNDJLVHDNH-UHFFFAOYSA-N
XLogP2.70
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-3-methyl-2,3-dihydroindene-1-carbonitrile
CID 130570305
1-methoxy-3-methyl-2,3-dihydroindene-1-carbonitrile
CID 130570389
(2S,4S)-2,4-dimethoxy-2-methyl-3,4-dihydrochromene
CID 101362429
1-ethoxy-3,3-dimethyl-1,2-dihydroindene
CID 135037785
3-(1-methoxy-2-methyl-1,3-dihydroinden-2-yl)-2-methylpropanenitrile
CID 59542287
(1R,8R,12R)-1-methoxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-12-carbonitrile
CID 101119282
2-(1,6-dimethyl-2,3-dihydroinden-1-yl)propanedinitrile
CID 102042721
1-ethynyl-3,3-dimethyl-1,2-dihydroindene
CID 142633929
2-(3,3-dimethylcyclobutyl)-2-phenylacetonitrile
CID 70345232
4-methoxy-1-methyl-3,4-dihydro-2H-quinoline
CID 15531030
2-methoxy-1,2-dihydrocyclobuta[b]naphthalene
CID 135298847
2-(1-methoxy-2',2'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-3H-pyrrole]-5'-yl)aniline
CID 135025995

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-1-methyl-2,3-dihydroinden-1-yl)propanedinitrile?
The IUPAC name of 2-(3-methoxy-1-methyl-2,3-dihydroinden-1-yl)propanedinitrile (CID 102128990) is 2-(3-methoxy-1-methyl-2,3-dihydroinden-1-yl)propanedinitrile.
What is the SMILES notation for 2-(3-methoxy-1-methyl-2,3-dihydroinden-1-yl)propanedinitrile?
The canonical SMILES for 2-(3-methoxy-1-methyl-2,3-dihydroinden-1-yl)propanedinitrile is COC1CC(C)(C(C#N)C#N)c2ccccc21.
What is the InChIKey of 2-(3-methoxy-1-methyl-2,3-dihydroinden-1-yl)propanedinitrile?
The InChIKey is FRAVRNDJLVHDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-14(10(8-15)9-16)7-13(17-2)11-5-3-4-6-12(11)14/h3-6,10,13H,7H2,1-2H3.
What are the key properties of 2-(3-methoxy-1-methyl-2,3-dihydroinden-1-yl)propanedinitrile?
2-(3-methoxy-1-methyl-2,3-dihydroinden-1-yl)propanedinitrile has a molecular weight of 226.28 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-1-methyl-2,3-dihydroinden-1-yl)propanedinitrile is sourced from PubChem (CID 102128990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).