2-(3-methoxypropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile

C14H16N2O2 — CID 110448018

IUPAC2-(3-methoxypropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOCCCN1C(=O)c2ccc(C)cc2C1C#N
InChIInChI=1S/C14H16N2O2/c1-10-4-5-11-12(8-10)13(9-15)16(14(11)17)6-3-7-18-2/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyODQROZXIRABNDZ-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.05
Rot. Bonds4

About 2-(3-methoxypropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile

2-(3-methoxypropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448018) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-(3-methoxypropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448018
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-(3-methoxypropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOCCCN1C(=O)c2ccc(C)cc2C1C#N
InChIInChI=1S/C14H16N2O2/c1-10-4-5-11-12(8-10)13(9-15)16(14(11)17)6-3-7-18-2/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyODQROZXIRABNDZ-UHFFFAOYSA-N
XLogP2.05
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.05
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-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448022
6-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448429
2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)acetic acid
CID 110448015
6-tert-butyl-3-oxo-2-(3-propan-2-yloxypropyl)-1H-isoindole-1-carbonitrile
CID 110448861
6-methyl-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile
CID 110448037
4-chloro-2-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448353
6-(dimethylamino)-2-(3-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448428
2-(3-imidazol-1-ylpropyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448223
methyl 3-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]propanoate
CID 110449065
2-(3-methoxypropyl)-4-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110449479
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 2-(3-methoxypropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-(3-methoxypropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile (CID 110448018) is 2-(3-methoxypropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-(3-methoxypropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-(3-methoxypropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile is COCCCN1C(=O)c2ccc(C)cc2C1C#N.
What is the InChIKey of 2-(3-methoxypropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is ODQROZXIRABNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10-4-5-11-12(8-10)13(9-15)16(14(11)17)6-3-7-18-2/h4-5,8,13H,3,6-7H2,1-2H3.
What are the key properties of 2-(3-methoxypropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile?
2-(3-methoxypropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 244.29 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).