3-(1,3-dihydroisoindol-2-yl)-2-methyl-3-oxopropanenitrile

C12H12N2O — CID 62231351

IUPAC3-(1,3-dihydroisoindol-2-yl)-2-methyl-3-oxopropanenitrile
SMILESCC(C#N)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C12H12N2O/c1-9(6-13)12(15)14-7-10-4-2-3-5-11(10)8-14/h2-5,9H,7-8H2,1H3
InChIKeyHAVXBEXFCIBSGC-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.69
Rot. Bonds1

About 3-(1,3-dihydroisoindol-2-yl)-2-methyl-3-oxopropanenitrile

3-(1,3-dihydroisoindol-2-yl)-2-methyl-3-oxopropanenitrile (PubChem CID 62231351) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-(1,3-dihydroisoindol-2-yl)-2-methyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(1,3-dihydroisoindol-2-yl)-2-methyl-3-oxopropanenitrile
PubChem CID62231351
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name3-(1,3-dihydroisoindol-2-yl)-2-methyl-3-oxopropanenitrile
SMILESCC(C#N)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C12H12N2O/c1-9(6-13)12(15)14-7-10-4-2-3-5-11(10)8-14/h2-5,9H,7-8H2,1H3
InChIKeyHAVXBEXFCIBSGC-UHFFFAOYSA-N
XLogP1.69
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione
CID 119035210
1-(1,3-dihydroisoindol-2-yl)-2-sulfanylpropan-1-one
CID 107028048
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)propan-1-one;hydrochloride
CID 91647686
(2R,3S)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxybutan-1-one
CID 143154451
(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)propan-1-one;hydrochloride
CID 91647685
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 62232341
(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 69186107
2-methyl-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile
CID 106314149
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one
CID 55049812
(2R)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxypropan-1-one
CID 143478952
S-propan-2-yl 1,3-dihydroisoindole-2-carbothioate
CID 71395054
2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;hydrochloride
CID 119777884

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroisoindol-2-yl)-2-methyl-3-oxopropanenitrile?
The IUPAC name of 3-(1,3-dihydroisoindol-2-yl)-2-methyl-3-oxopropanenitrile (CID 62231351) is 3-(1,3-dihydroisoindol-2-yl)-2-methyl-3-oxopropanenitrile.
What is the SMILES notation for 3-(1,3-dihydroisoindol-2-yl)-2-methyl-3-oxopropanenitrile?
The canonical SMILES for 3-(1,3-dihydroisoindol-2-yl)-2-methyl-3-oxopropanenitrile is CC(C#N)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of 3-(1,3-dihydroisoindol-2-yl)-2-methyl-3-oxopropanenitrile?
The InChIKey is HAVXBEXFCIBSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-9(6-13)12(15)14-7-10-4-2-3-5-11(10)8-14/h2-5,9H,7-8H2,1H3.
What are the key properties of 3-(1,3-dihydroisoindol-2-yl)-2-methyl-3-oxopropanenitrile?
3-(1,3-dihydroisoindol-2-yl)-2-methyl-3-oxopropanenitrile has a molecular weight of 200.24 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroisoindol-2-yl)-2-methyl-3-oxopropanenitrile is sourced from PubChem (CID 62231351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).