3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]benzonitrile

C17H18N2O — CID 133138224

IUPAC3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]benzonitrile
SMILESCC1=CC[C@H]2CN(C(=O)c3cccc(C#N)c3)C[C@H]2C1
InChIInChI=1S/C17H18N2O/c1-12-5-6-15-10-19(11-16(15)7-12)17(20)14-4-2-3-13(8-14)9-18/h2-5,8,15-16H,6-7,10-11H2,1H3/t15-,16+/m0/s1
InChIKeyGZLNGALLZCDLCU-JKSUJKDBSA-N
MW266.34 g/mol
LogP2.99
Rot. Bonds1

About 3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]benzonitrile

3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]benzonitrile (PubChem CID 133138224) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]benzonitrile
PubChem CID133138224
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]benzonitrile
SMILESCC1=CC[C@H]2CN(C(=O)c3cccc(C#N)c3)C[C@H]2C1
InChIInChI=1S/C17H18N2O/c1-12-5-6-15-10-19(11-16(15)7-12)17(20)14-4-2-3-13(8-14)9-18/h2-5,8,15-16H,6-7,10-11H2,1H3/t15-,16+/m0/s1
InChIKeyGZLNGALLZCDLCU-JKSUJKDBSA-N
XLogP2.99
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile
CID 131701888
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(2-hydroxyethylsulfanyl)phenyl]methanone
CID 91791890
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 131657094
3-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzonitrile
CID 90594095
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
3-(4-ethyl-3-methylpiperazine-1-carbonyl)benzonitrile
CID 63621797
(2R,3aR,6aR)-5-(3-cyanobenzoyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97458003
3-[3-(4-methoxyphenyl)sulfonylazetidine-1-carbonyl]benzonitrile
CID 90593298
3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2470279
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]benzonitrile?
The IUPAC name of 3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]benzonitrile (CID 133138224) is 3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]benzonitrile.
What is the SMILES notation for 3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]benzonitrile?
The canonical SMILES for 3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]benzonitrile is CC1=CC[C@H]2CN(C(=O)c3cccc(C#N)c3)C[C@H]2C1.
What is the InChIKey of 3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]benzonitrile?
The InChIKey is GZLNGALLZCDLCU-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H18N2O/c1-12-5-6-15-10-19(11-16(15)7-12)17(20)14-4-2-3-13(8-14)9-18/h2-5,8,15-16H,6-7,10-11H2,1H3/t15-,16+/m0/s1.
What are the key properties of 3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]benzonitrile?
3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]benzonitrile has a molecular weight of 266.34 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]benzonitrile is sourced from PubChem (CID 133138224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).