3-methyl-2,3-dihydro-1H-isoindole-5-carbonitrile

C10H10N2 — CID 83980258

IUPAC3-methyl-2,3-dihydro-1H-isoindole-5-carbonitrile
SMILESCC1NCc2ccc(C#N)cc21
InChIInChI=1S/C10H10N2/c1-7-10-4-8(5-11)2-3-9(10)6-12-7/h2-4,7,12H,6H2,1H3
InChIKeyNBBXASMUFXHWLF-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.72
Rot. Bonds

About 3-methyl-2,3-dihydro-1H-isoindole-5-carbonitrile

3-methyl-2,3-dihydro-1H-isoindole-5-carbonitrile (PubChem CID 83980258) has the molecular formula C10H10N2 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-methyl-2,3-dihydro-1H-isoindole-5-carbonitrile.

Molecular Properties

Compound Name3-methyl-2,3-dihydro-1H-isoindole-5-carbonitrile
PubChem CID83980258
Molecular FormulaC10H10N2
Molecular Weight158.20 g/mol
Exact Mass158.08
IUPAC Name3-methyl-2,3-dihydro-1H-isoindole-5-carbonitrile
SMILESCC1NCc2ccc(C#N)cc21
InChIInChI=1S/C10H10N2/c1-7-10-4-8(5-11)2-3-9(10)6-12-7/h2-4,7,12H,6H2,1H3
InChIKeyNBBXASMUFXHWLF-UHFFFAOYSA-N
XLogP1.72
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-[2-(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carbonitrile
CID 18680077
3-methyl-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 83980285
3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carbonitrile
CID 67081826
(2S,3S)-2-formyl-2,3-dimethyl-1,3-dihydroindene-5-carbonitrile
CID 143493984
(2S,3S)-3-(4-cyanophenyl)-2-methyl-2,3-dihydro-1H-indene-5-carbonitrile
CID 71187619
5-cyano-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 130040280
(3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile
CID 131140735
(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-9-carbonitrile
CID 86654076
3-methyl-2,3-dihydro-1-benzofuran-6-carbonitrile
CID 102491716
4-methyl-3-piperidin-4-ylbenzonitrile
CID 83392495
5,6-dimethyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 118900077
8-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 57278272

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,3-dihydro-1H-isoindole-5-carbonitrile?
The IUPAC name of 3-methyl-2,3-dihydro-1H-isoindole-5-carbonitrile (CID 83980258) is 3-methyl-2,3-dihydro-1H-isoindole-5-carbonitrile.
What is the SMILES notation for 3-methyl-2,3-dihydro-1H-isoindole-5-carbonitrile?
The canonical SMILES for 3-methyl-2,3-dihydro-1H-isoindole-5-carbonitrile is CC1NCc2ccc(C#N)cc21.
What is the InChIKey of 3-methyl-2,3-dihydro-1H-isoindole-5-carbonitrile?
The InChIKey is NBBXASMUFXHWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2/c1-7-10-4-8(5-11)2-3-9(10)6-12-7/h2-4,7,12H,6H2,1H3.
What are the key properties of 3-methyl-2,3-dihydro-1H-isoindole-5-carbonitrile?
3-methyl-2,3-dihydro-1H-isoindole-5-carbonitrile has a molecular weight of 158.20 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3-dihydro-1H-isoindole-5-carbonitrile is sourced from PubChem (CID 83980258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).