2-cyclohexyl-5,6-dimethoxy-3H-isoindol-1-one

C16H21NO3 — CID 101494723

IUPAC2-cyclohexyl-5,6-dimethoxy-3H-isoindol-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(C1CCCCC1)C2
InChIInChI=1S/C16H21NO3/c1-19-14-8-11-10-17(12-6-4-3-5-7-12)16(18)13(11)9-15(14)20-2/h8-9,12H,3-7,10H2,1-2H3
InChIKeyCVAKBYYHLWGWDS-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.99
Rot. Bonds3

About 2-cyclohexyl-5,6-dimethoxy-3H-isoindol-1-one

2-cyclohexyl-5,6-dimethoxy-3H-isoindol-1-one (PubChem CID 101494723) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-cyclohexyl-5,6-dimethoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-cyclohexyl-5,6-dimethoxy-3H-isoindol-1-one
PubChem CID101494723
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-cyclohexyl-5,6-dimethoxy-3H-isoindol-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(C1CCCCC1)C2
InChIInChI=1S/C16H21NO3/c1-19-14-8-11-10-17(12-6-4-3-5-7-12)16(18)13(11)9-15(14)20-2/h8-9,12H,3-7,10H2,1-2H3
InChIKeyCVAKBYYHLWGWDS-UHFFFAOYSA-N
XLogP2.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5,6-dimethoxy-3H-isoindol-1-one?
The IUPAC name of 2-cyclohexyl-5,6-dimethoxy-3H-isoindol-1-one (CID 101494723) is 2-cyclohexyl-5,6-dimethoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-cyclohexyl-5,6-dimethoxy-3H-isoindol-1-one?
The canonical SMILES for 2-cyclohexyl-5,6-dimethoxy-3H-isoindol-1-one is COc1cc2c(cc1OC)C(=O)N(C1CCCCC1)C2.
What is the InChIKey of 2-cyclohexyl-5,6-dimethoxy-3H-isoindol-1-one?
The InChIKey is CVAKBYYHLWGWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-19-14-8-11-10-17(12-6-4-3-5-7-12)16(18)13(11)9-15(14)20-2/h8-9,12H,3-7,10H2,1-2H3.
What are the key properties of 2-cyclohexyl-5,6-dimethoxy-3H-isoindol-1-one?
2-cyclohexyl-5,6-dimethoxy-3H-isoindol-1-one has a molecular weight of 275.35 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5,6-dimethoxy-3H-isoindol-1-one is sourced from PubChem (CID 101494723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).