2-benzyl-6-(methoxymethyl)-3H-isoindol-1-one

C17H17NO2 — CID 10635540

IUPAC2-benzyl-6-(methoxymethyl)-3H-isoindol-1-one
SMILESCOCc1ccc2c(c1)C(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C17H17NO2/c1-20-12-14-7-8-15-11-18(17(19)16(15)9-14)10-13-5-3-2-4-6-13/h2-9H,10-12H2,1H3
InChIKeyNFXCPPPJEQIJEK-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.99
Rot. Bonds4

About 2-benzyl-6-(methoxymethyl)-3H-isoindol-1-one

2-benzyl-6-(methoxymethyl)-3H-isoindol-1-one (PubChem CID 10635540) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-benzyl-6-(methoxymethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-6-(methoxymethyl)-3H-isoindol-1-one
PubChem CID10635540
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name2-benzyl-6-(methoxymethyl)-3H-isoindol-1-one
SMILESCOCc1ccc2c(c1)C(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C17H17NO2/c1-20-12-14-7-8-15-11-18(17(19)16(15)9-14)10-13-5-3-2-4-6-13/h2-9H,10-12H2,1H3
InChIKeyNFXCPPPJEQIJEK-UHFFFAOYSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-(methoxymethyl)-3H-isoindol-1-one?
The IUPAC name of 2-benzyl-6-(methoxymethyl)-3H-isoindol-1-one (CID 10635540) is 2-benzyl-6-(methoxymethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-benzyl-6-(methoxymethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-benzyl-6-(methoxymethyl)-3H-isoindol-1-one is COCc1ccc2c(c1)C(=O)N(Cc1ccccc1)C2.
What is the InChIKey of 2-benzyl-6-(methoxymethyl)-3H-isoindol-1-one?
The InChIKey is NFXCPPPJEQIJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-20-12-14-7-8-15-11-18(17(19)16(15)9-14)10-13-5-3-2-4-6-13/h2-9H,10-12H2,1H3.
What are the key properties of 2-benzyl-6-(methoxymethyl)-3H-isoindol-1-one?
2-benzyl-6-(methoxymethyl)-3H-isoindol-1-one has a molecular weight of 267.33 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-(methoxymethyl)-3H-isoindol-1-one is sourced from PubChem (CID 10635540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).