1-(cyanomethyl)-5-methoxy-2,3-dihydroindene-1-carbonitrile

C13H12N2O — CID 12938512

IUPAC1-(cyanomethyl)-5-methoxy-2,3-dihydroindene-1-carbonitrile
SMILESCOc1ccc2c(c1)CCC2(C#N)CC#N
InChIInChI=1S/C13H12N2O/c1-16-11-2-3-12-10(8-11)4-5-13(12,9-15)6-7-14/h2-3,8H,4-6H2,1H3
InChIKeyZGUJKQITQUFHOX-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.32
Rot. Bonds2

About 1-(cyanomethyl)-5-methoxy-2,3-dihydroindene-1-carbonitrile

1-(cyanomethyl)-5-methoxy-2,3-dihydroindene-1-carbonitrile (PubChem CID 12938512) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-(cyanomethyl)-5-methoxy-2,3-dihydroindene-1-carbonitrile.

Molecular Properties

Compound Name1-(cyanomethyl)-5-methoxy-2,3-dihydroindene-1-carbonitrile
PubChem CID12938512
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name1-(cyanomethyl)-5-methoxy-2,3-dihydroindene-1-carbonitrile
SMILESCOc1ccc2c(c1)CCC2(C#N)CC#N
InChIInChI=1S/C13H12N2O/c1-16-11-2-3-12-10(8-11)4-5-13(12,9-15)6-7-14/h2-3,8H,4-6H2,1H3
InChIKeyZGUJKQITQUFHOX-UHFFFAOYSA-N
XLogP2.32
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyanomethyl)-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 12629985
(1S)-1-(cyanomethyl)-2,3-dihydroindene-1-carbonitrile
CID 6925451
2-(2-hydroxy-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl)acetonitrile
CID 115511264
6-methoxy-3,3-dimethyl-1,2-dihydroindene
CID 22152285
2-(1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)acetonitrile
CID 11769906
6-methoxy-1-(methylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 43114971
3-fluoro-6-methoxy-3-methyl-1,2-dihydroindene
CID 84718386
6-methoxy-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalene-2-carbonitrile
CID 70610370
2-hydroxy-6-methoxy-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 10058698
1-(2-hydroxyethylamino)-6-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 55090777
1-(2-methoxyethyl)-2,3-dihydroindene-1-carbonitrile
CID 65407473
2-[(1R)-1-(4-methoxyphenyl)-2,3-dihydroinden-1-yl]acetonitrile
CID 102389675

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-5-methoxy-2,3-dihydroindene-1-carbonitrile?
The IUPAC name of 1-(cyanomethyl)-5-methoxy-2,3-dihydroindene-1-carbonitrile (CID 12938512) is 1-(cyanomethyl)-5-methoxy-2,3-dihydroindene-1-carbonitrile.
What is the SMILES notation for 1-(cyanomethyl)-5-methoxy-2,3-dihydroindene-1-carbonitrile?
The canonical SMILES for 1-(cyanomethyl)-5-methoxy-2,3-dihydroindene-1-carbonitrile is COc1ccc2c(c1)CCC2(C#N)CC#N.
What is the InChIKey of 1-(cyanomethyl)-5-methoxy-2,3-dihydroindene-1-carbonitrile?
The InChIKey is ZGUJKQITQUFHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-16-11-2-3-12-10(8-11)4-5-13(12,9-15)6-7-14/h2-3,8H,4-6H2,1H3.
What are the key properties of 1-(cyanomethyl)-5-methoxy-2,3-dihydroindene-1-carbonitrile?
1-(cyanomethyl)-5-methoxy-2,3-dihydroindene-1-carbonitrile has a molecular weight of 212.25 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-5-methoxy-2,3-dihydroindene-1-carbonitrile is sourced from PubChem (CID 12938512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).