2-propan-2-yl-1H-benzo[f]isoindol-3-one

C15H15NO — CID 12844980

IUPAC2-propan-2-yl-1H-benzo[f]isoindol-3-one
SMILESCC(C)N1Cc2cc3ccccc3cc2C1=O
InChIInChI=1S/C15H15NO/c1-10(2)16-9-13-7-11-5-3-4-6-12(11)8-14(13)15(16)17/h3-8,10H,9H2,1-2H3
InChIKeyWRDCBVQZDCCKCS-UHFFFAOYSA-N
MW225.29 g/mol
LogP3.20
Rot. Bonds1

About 2-propan-2-yl-1H-benzo[f]isoindol-3-one

2-propan-2-yl-1H-benzo[f]isoindol-3-one (PubChem CID 12844980) has the molecular formula C15H15NO and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-propan-2-yl-1H-benzo[f]isoindol-3-one.

Molecular Properties

Compound Name2-propan-2-yl-1H-benzo[f]isoindol-3-one
PubChem CID12844980
Molecular FormulaC15H15NO
Molecular Weight225.29 g/mol
Exact Mass225.12
IUPAC Name2-propan-2-yl-1H-benzo[f]isoindol-3-one
SMILESCC(C)N1Cc2cc3ccccc3cc2C1=O
InChIInChI=1S/C15H15NO/c1-10(2)16-9-13-7-11-5-3-4-6-12(11)8-14(13)15(16)17/h3-8,10H,9H2,1-2H3
InChIKeyWRDCBVQZDCCKCS-UHFFFAOYSA-N
XLogP3.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1H-benzo[f]isoindol-3-one?
The IUPAC name of 2-propan-2-yl-1H-benzo[f]isoindol-3-one (CID 12844980) is 2-propan-2-yl-1H-benzo[f]isoindol-3-one.
What is the SMILES notation for 2-propan-2-yl-1H-benzo[f]isoindol-3-one?
The canonical SMILES for 2-propan-2-yl-1H-benzo[f]isoindol-3-one is CC(C)N1Cc2cc3ccccc3cc2C1=O.
What is the InChIKey of 2-propan-2-yl-1H-benzo[f]isoindol-3-one?
The InChIKey is WRDCBVQZDCCKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO/c1-10(2)16-9-13-7-11-5-3-4-6-12(11)8-14(13)15(16)17/h3-8,10H,9H2,1-2H3.
What are the key properties of 2-propan-2-yl-1H-benzo[f]isoindol-3-one?
2-propan-2-yl-1H-benzo[f]isoindol-3-one has a molecular weight of 225.29 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1H-benzo[f]isoindol-3-one is sourced from PubChem (CID 12844980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).