2-propan-2-yl-4,5,6,7-tetrahydro-3H-isoindol-1-one

C11H17NO — CID 58540446

IUPAC2-propan-2-yl-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESCC(C)N1CC2=C(CCCC2)C1=O
InChIInChI=1S/C11H17NO/c1-8(2)12-7-9-5-3-4-6-10(9)11(12)13/h8H,3-7H2,1-2H3
InChIKeyVPPRIHLVNMTOEE-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.11
Rot. Bonds1

About 2-propan-2-yl-4,5,6,7-tetrahydro-3H-isoindol-1-one

2-propan-2-yl-4,5,6,7-tetrahydro-3H-isoindol-1-one (PubChem CID 58540446) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2-propan-2-yl-4,5,6,7-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-propan-2-yl-4,5,6,7-tetrahydro-3H-isoindol-1-one
PubChem CID58540446
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2-propan-2-yl-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESCC(C)N1CC2=C(CCCC2)C1=O
InChIInChI=1S/C11H17NO/c1-8(2)12-7-9-5-3-4-6-10(9)11(12)13/h8H,3-7H2,1-2H3
InChIKeyVPPRIHLVNMTOEE-UHFFFAOYSA-N
XLogP2.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.11
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-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The IUPAC name of 2-propan-2-yl-4,5,6,7-tetrahydro-3H-isoindol-1-one (CID 58540446) is 2-propan-2-yl-4,5,6,7-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for 2-propan-2-yl-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for 2-propan-2-yl-4,5,6,7-tetrahydro-3H-isoindol-1-one is CC(C)N1CC2=C(CCCC2)C1=O.
What is the InChIKey of 2-propan-2-yl-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The InChIKey is VPPRIHLVNMTOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-8(2)12-7-9-5-3-4-6-10(9)11(12)13/h8H,3-7H2,1-2H3.
What are the key properties of 2-propan-2-yl-4,5,6,7-tetrahydro-3H-isoindol-1-one?
2-propan-2-yl-4,5,6,7-tetrahydro-3H-isoindol-1-one has a molecular weight of 179.26 g/mol, XLogP of 2.11, 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-4,5,6,7-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 58540446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).