ethane;1-methyl-1,3-dihydroisoindole-2-carbonitrile

C12H16N2 — CID 156894592

IUPACethane;1-methyl-1,3-dihydroisoindole-2-carbonitrile
SMILESCC.CC1c2ccccc2CN1C#N
InChIInChI=1S/C10H10N2.C2H6/c1-8-10-5-3-2-4-9(10)6-12(8)7-11;1-2/h2-5,8H,6H2,1H3;1-2H3
InChIKeyRLOKKSPFGUJIKD-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.07
Rot. Bonds

About ethane;1-methyl-1,3-dihydroisoindole-2-carbonitrile

ethane;1-methyl-1,3-dihydroisoindole-2-carbonitrile (PubChem CID 156894592) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is ethane;1-methyl-1,3-dihydroisoindole-2-carbonitrile.

Molecular Properties

Compound Nameethane;1-methyl-1,3-dihydroisoindole-2-carbonitrile
PubChem CID156894592
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Nameethane;1-methyl-1,3-dihydroisoindole-2-carbonitrile
SMILESCC.CC1c2ccccc2CN1C#N
InChIInChI=1S/C10H10N2.C2H6/c1-8-10-5-3-2-4-9(10)6-12(8)7-11;1-2/h2-5,8H,6H2,1H3;1-2H3
InChIKeyRLOKKSPFGUJIKD-UHFFFAOYSA-N
XLogP3.07
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-1,3-dihydroisoindole
CID 14708634
2-cyclopropyl-1-methyl-1,3-dihydroisoindole
CID 12953710
tert-butyl-hydroxy-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]sulfanium
CID 158139472
2-(1-methyl-1,3-dihydroisoindol-2-yl)acetic acid
CID 126989453
1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonitrile
CID 76901069
4-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 110457310
2,4-dimethyl-1,4-dihydroisoquinolin-3-one;ethane
CID 142177778
1-methyl-1,3-dihydroisoindole-2-carboximidamide
CID 175465604
1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one
CID 166406899
1-methyl-3,4-dihydro-1H-isoquinolin-2-amine
CID 23043046
(1R)-2-hydroxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 14951933
ethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 126758255

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-1,3-dihydroisoindole-2-carbonitrile?
The IUPAC name of ethane;1-methyl-1,3-dihydroisoindole-2-carbonitrile (CID 156894592) is ethane;1-methyl-1,3-dihydroisoindole-2-carbonitrile.
What is the SMILES notation for ethane;1-methyl-1,3-dihydroisoindole-2-carbonitrile?
The canonical SMILES for ethane;1-methyl-1,3-dihydroisoindole-2-carbonitrile is CC.CC1c2ccccc2CN1C#N.
What is the InChIKey of ethane;1-methyl-1,3-dihydroisoindole-2-carbonitrile?
The InChIKey is RLOKKSPFGUJIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2.C2H6/c1-8-10-5-3-2-4-9(10)6-12(8)7-11;1-2/h2-5,8H,6H2,1H3;1-2H3.
What are the key properties of ethane;1-methyl-1,3-dihydroisoindole-2-carbonitrile?
ethane;1-methyl-1,3-dihydroisoindole-2-carbonitrile has a molecular weight of 188.27 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-1,3-dihydroisoindole-2-carbonitrile is sourced from PubChem (CID 156894592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).