4-methylidene-3-pentyl-3,3a-dihydro-2H-isoindol-1-one

C14H19NO — CID 174878860

IUPAC4-methylidene-3-pentyl-3,3a-dihydro-2H-isoindol-1-one
SMILESC=C1C=CC=C2C(=O)NC(CCCCC)C12
InChIInChI=1S/C14H19NO/c1-3-4-5-9-12-13-10(2)7-6-8-11(13)14(16)15-12/h6-8,12-13H,2-5,9H2,1H3,(H,15,16)
InChIKeyITNBLSUTNBAIQR-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.73
Rot. Bonds4

About 4-methylidene-3-pentyl-3,3a-dihydro-2H-isoindol-1-one

4-methylidene-3-pentyl-3,3a-dihydro-2H-isoindol-1-one (PubChem CID 174878860) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 4-methylidene-3-pentyl-3,3a-dihydro-2H-isoindol-1-one.

Molecular Properties

Compound Name4-methylidene-3-pentyl-3,3a-dihydro-2H-isoindol-1-one
PubChem CID174878860
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name4-methylidene-3-pentyl-3,3a-dihydro-2H-isoindol-1-one
SMILESC=C1C=CC=C2C(=O)NC(CCCCC)C12
InChIInChI=1S/C14H19NO/c1-3-4-5-9-12-13-10(2)7-6-8-11(13)14(16)15-12/h6-8,12-13H,2-5,9H2,1H3,(H,15,16)
InChIKeyITNBLSUTNBAIQR-UHFFFAOYSA-N
XLogP2.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylidene-3-pentyl-3,3a-dihydro-2H-isoindol-1-one?
The IUPAC name of 4-methylidene-3-pentyl-3,3a-dihydro-2H-isoindol-1-one (CID 174878860) is 4-methylidene-3-pentyl-3,3a-dihydro-2H-isoindol-1-one.
What is the SMILES notation for 4-methylidene-3-pentyl-3,3a-dihydro-2H-isoindol-1-one?
The canonical SMILES for 4-methylidene-3-pentyl-3,3a-dihydro-2H-isoindol-1-one is C=C1C=CC=C2C(=O)NC(CCCCC)C12.
What is the InChIKey of 4-methylidene-3-pentyl-3,3a-dihydro-2H-isoindol-1-one?
The InChIKey is ITNBLSUTNBAIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-3-4-5-9-12-13-10(2)7-6-8-11(13)14(16)15-12/h6-8,12-13H,2-5,9H2,1H3,(H,15,16).
What are the key properties of 4-methylidene-3-pentyl-3,3a-dihydro-2H-isoindol-1-one?
4-methylidene-3-pentyl-3,3a-dihydro-2H-isoindol-1-one has a molecular weight of 217.31 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-3-pentyl-3,3a-dihydro-2H-isoindol-1-one is sourced from PubChem (CID 174878860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).