2-cyclopropyl-3-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one

C12H17NO — CID 142690855

IUPAC2-cyclopropyl-3-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESCC1C2=C(CCCC2)C(=O)N1C1CC1
InChIInChI=1S/C12H17NO/c1-8-10-4-2-3-5-11(10)12(14)13(8)9-6-7-9/h8-9H,2-7H2,1H3
InChIKeyNTTMVFRDUHBLLL-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.25
Rot. Bonds1

About 2-cyclopropyl-3-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one

2-cyclopropyl-3-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one (PubChem CID 142690855) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-cyclopropyl-3-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-cyclopropyl-3-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one
PubChem CID142690855
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name2-cyclopropyl-3-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESCC1C2=C(CCCC2)C(=O)N1C1CC1
InChIInChI=1S/C12H17NO/c1-8-10-4-2-3-5-11(10)12(14)13(8)9-6-7-9/h8-9H,2-7H2,1H3
InChIKeyNTTMVFRDUHBLLL-UHFFFAOYSA-N
XLogP2.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The IUPAC name of 2-cyclopropyl-3-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one (CID 142690855) is 2-cyclopropyl-3-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for 2-cyclopropyl-3-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for 2-cyclopropyl-3-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one is CC1C2=C(CCCC2)C(=O)N1C1CC1.
What is the InChIKey of 2-cyclopropyl-3-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The InChIKey is NTTMVFRDUHBLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-8-10-4-2-3-5-11(10)12(14)13(8)9-6-7-9/h8-9H,2-7H2,1H3.
What are the key properties of 2-cyclopropyl-3-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?
2-cyclopropyl-3-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one has a molecular weight of 191.27 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 142690855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).