1,3-dihydroisoindol-2-yl(oxan-4-yl)methanone

C14H17NO2 — CID 122244977

IUPAC1,3-dihydroisoindol-2-yl(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1Cc2ccccc2C1
InChIInChI=1S/C14H17NO2/c16-14(11-5-7-17-8-6-11)15-9-12-3-1-2-4-13(12)10-15/h1-4,11H,5-10H2
InChIKeyXCLKPDUQYDHUBZ-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.96
Rot. Bonds1

About 1,3-dihydroisoindol-2-yl(oxan-4-yl)methanone

1,3-dihydroisoindol-2-yl(oxan-4-yl)methanone (PubChem CID 122244977) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1,3-dihydroisoindol-2-yl(oxan-4-yl)methanone.

Molecular Properties

Compound Name1,3-dihydroisoindol-2-yl(oxan-4-yl)methanone
PubChem CID122244977
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name1,3-dihydroisoindol-2-yl(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1Cc2ccccc2C1
InChIInChI=1S/C14H17NO2/c16-14(11-5-7-17-8-6-11)15-9-12-3-1-2-4-13(12)10-15/h1-4,11H,5-10H2
InChIKeyXCLKPDUQYDHUBZ-UHFFFAOYSA-N
XLogP1.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroisoindol-2-yl(oxan-4-yl)methanone?
The IUPAC name of 1,3-dihydroisoindol-2-yl(oxan-4-yl)methanone (CID 122244977) is 1,3-dihydroisoindol-2-yl(oxan-4-yl)methanone.
What is the SMILES notation for 1,3-dihydroisoindol-2-yl(oxan-4-yl)methanone?
The canonical SMILES for 1,3-dihydroisoindol-2-yl(oxan-4-yl)methanone is O=C(C1CCOCC1)N1Cc2ccccc2C1.
What is the InChIKey of 1,3-dihydroisoindol-2-yl(oxan-4-yl)methanone?
The InChIKey is XCLKPDUQYDHUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c16-14(11-5-7-17-8-6-11)15-9-12-3-1-2-4-13(12)10-15/h1-4,11H,5-10H2.
What are the key properties of 1,3-dihydroisoindol-2-yl(oxan-4-yl)methanone?
1,3-dihydroisoindol-2-yl(oxan-4-yl)methanone has a molecular weight of 231.30 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroisoindol-2-yl(oxan-4-yl)methanone is sourced from PubChem (CID 122244977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).