(4Z)-4-pentyl-3,6a-dihydro-1-benzazocine-2,6-dione

C16H19NO2 — CID 70417902

IUPAC(4Z)-4-pentyl-3,6a-dihydro-1-benzazocine-2,6-dione
SMILESCCCCC/C1=C/C(=O)C2C=CC=C/C2=N/C(=O)C1
InChIInChI=1S/C16H19NO2/c1-2-3-4-7-12-10-15(18)13-8-5-6-9-14(13)17-16(19)11-12/h5-6,8-10,13H,2-4,7,11H2,1H3/b12-10-,17-14-
InChIKeyUTBKKSQSTLSUJR-PRPHQEAXSA-N
MW257.33 g/mol
LogP3.18
Rot. Bonds4

About (4Z)-4-pentyl-3,6a-dihydro-1-benzazocine-2,6-dione

(4Z)-4-pentyl-3,6a-dihydro-1-benzazocine-2,6-dione (PubChem CID 70417902) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (4Z)-4-pentyl-3,6a-dihydro-1-benzazocine-2,6-dione.

Molecular Properties

Compound Name(4Z)-4-pentyl-3,6a-dihydro-1-benzazocine-2,6-dione
PubChem CID70417902
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(4Z)-4-pentyl-3,6a-dihydro-1-benzazocine-2,6-dione
SMILESCCCCC/C1=C/C(=O)C2C=CC=C/C2=N/C(=O)C1
InChIInChI=1S/C16H19NO2/c1-2-3-4-7-12-10-15(18)13-8-5-6-9-14(13)17-16(19)11-12/h5-6,8-10,13H,2-4,7,11H2,1H3/b12-10-,17-14-
InChIKeyUTBKKSQSTLSUJR-PRPHQEAXSA-N
XLogP3.18
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4Z)-4-pentyl-3,6a-dihydro-1-benzazocine-2,6-dione?
The IUPAC name of (4Z)-4-pentyl-3,6a-dihydro-1-benzazocine-2,6-dione (CID 70417902) is (4Z)-4-pentyl-3,6a-dihydro-1-benzazocine-2,6-dione.
What is the SMILES notation for (4Z)-4-pentyl-3,6a-dihydro-1-benzazocine-2,6-dione?
The canonical SMILES for (4Z)-4-pentyl-3,6a-dihydro-1-benzazocine-2,6-dione is CCCCC/C1=C/C(=O)C2C=CC=C/C2=N/C(=O)C1.
What is the InChIKey of (4Z)-4-pentyl-3,6a-dihydro-1-benzazocine-2,6-dione?
The InChIKey is UTBKKSQSTLSUJR-PRPHQEAXSA-N. The full InChI is InChI=1S/C16H19NO2/c1-2-3-4-7-12-10-15(18)13-8-5-6-9-14(13)17-16(19)11-12/h5-6,8-10,13H,2-4,7,11H2,1H3/b12-10-,17-14-.
What are the key properties of (4Z)-4-pentyl-3,6a-dihydro-1-benzazocine-2,6-dione?
(4Z)-4-pentyl-3,6a-dihydro-1-benzazocine-2,6-dione has a molecular weight of 257.33 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-pentyl-3,6a-dihydro-1-benzazocine-2,6-dione is sourced from PubChem (CID 70417902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).