6-tert-butyl-3-oxo-2-(3-propan-2-yloxypropyl)-1H-isoindole-1-carbonitrile

C19H26N2O2 — CID 110448861

IUPAC6-tert-butyl-3-oxo-2-(3-propan-2-yloxypropyl)-1H-isoindole-1-carbonitrile
SMILESCC(C)OCCCN1C(=O)c2ccc(C(C)(C)C)cc2C1C#N
InChIInChI=1S/C19H26N2O2/c1-13(2)23-10-6-9-21-17(12-20)16-11-14(19(3,4)5)7-8-15(16)18(21)22/h7-8,11,13,17H,6,9-10H2,1-5H3
InChIKeyBXRQGPXZFRAYIL-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.82
Rot. Bonds5

About 6-tert-butyl-3-oxo-2-(3-propan-2-yloxypropyl)-1H-isoindole-1-carbonitrile

6-tert-butyl-3-oxo-2-(3-propan-2-yloxypropyl)-1H-isoindole-1-carbonitrile (PubChem CID 110448861) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 6-tert-butyl-3-oxo-2-(3-propan-2-yloxypropyl)-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name6-tert-butyl-3-oxo-2-(3-propan-2-yloxypropyl)-1H-isoindole-1-carbonitrile
PubChem CID110448861
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name6-tert-butyl-3-oxo-2-(3-propan-2-yloxypropyl)-1H-isoindole-1-carbonitrile
SMILESCC(C)OCCCN1C(=O)c2ccc(C(C)(C)C)cc2C1C#N
InChIInChI=1S/C19H26N2O2/c1-13(2)23-10-6-9-21-17(12-20)16-11-14(19(3,4)5)7-8-15(16)18(21)22/h7-8,11,13,17H,6,9-10H2,1-5H3
InChIKeyBXRQGPXZFRAYIL-UHFFFAOYSA-N
XLogP3.82
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxypropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448018
2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
CID 110449045
2,6-ditert-butyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448822
methyl 3-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]propanoate
CID 110449065
2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448022
2-[3-(dimethylamino)propyl]-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448205
6-(dimethylamino)-2-(3-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448428
6-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448429
6-[(dimethylamino)methyl]-2-(2-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448891
2-[(2-methoxyphenyl)methyl]-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
CID 110449099
6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448885
2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110447992

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-oxo-2-(3-propan-2-yloxypropyl)-1H-isoindole-1-carbonitrile?
The IUPAC name of 6-tert-butyl-3-oxo-2-(3-propan-2-yloxypropyl)-1H-isoindole-1-carbonitrile (CID 110448861) is 6-tert-butyl-3-oxo-2-(3-propan-2-yloxypropyl)-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 6-tert-butyl-3-oxo-2-(3-propan-2-yloxypropyl)-1H-isoindole-1-carbonitrile?
The canonical SMILES for 6-tert-butyl-3-oxo-2-(3-propan-2-yloxypropyl)-1H-isoindole-1-carbonitrile is CC(C)OCCCN1C(=O)c2ccc(C(C)(C)C)cc2C1C#N.
What is the InChIKey of 6-tert-butyl-3-oxo-2-(3-propan-2-yloxypropyl)-1H-isoindole-1-carbonitrile?
The InChIKey is BXRQGPXZFRAYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-13(2)23-10-6-9-21-17(12-20)16-11-14(19(3,4)5)7-8-15(16)18(21)22/h7-8,11,13,17H,6,9-10H2,1-5H3.
What are the key properties of 6-tert-butyl-3-oxo-2-(3-propan-2-yloxypropyl)-1H-isoindole-1-carbonitrile?
6-tert-butyl-3-oxo-2-(3-propan-2-yloxypropyl)-1H-isoindole-1-carbonitrile has a molecular weight of 314.43 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-oxo-2-(3-propan-2-yloxypropyl)-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).