1-(4-methoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one

C16H17NO2 — CID 71811960

IUPAC1-(4-methoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one
SMILESCOc1ccc(-c2[nH]c(C)c3c2CCCC3=O)cc1
InChIInChI=1S/C16H17NO2/c1-10-15-13(4-3-5-14(15)18)16(17-10)11-6-8-12(19-2)9-7-11/h6-9,17H,3-5H2,1-2H3
InChIKeyHRWQXKQANTYRCN-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.52
Rot. Bonds2

About 1-(4-methoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one

1-(4-methoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one (PubChem CID 71811960) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one
PubChem CID71811960
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name1-(4-methoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one
SMILESCOc1ccc(-c2[nH]c(C)c3c2CCCC3=O)cc1
InChIInChI=1S/C16H17NO2/c1-10-15-13(4-3-5-14(15)18)16(17-10)11-6-8-12(19-2)9-7-11/h6-9,17H,3-5H2,1-2H3
InChIKeyHRWQXKQANTYRCN-UHFFFAOYSA-N
XLogP3.52
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one?
The IUPAC name of 1-(4-methoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one (CID 71811960) is 1-(4-methoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one?
The canonical SMILES for 1-(4-methoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one is COc1ccc(-c2[nH]c(C)c3c2CCCC3=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one?
The InChIKey is HRWQXKQANTYRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-10-15-13(4-3-5-14(15)18)16(17-10)11-6-8-12(19-2)9-7-11/h6-9,17H,3-5H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one?
1-(4-methoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one has a molecular weight of 255.32 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one is sourced from PubChem (CID 71811960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).