1,2,3,3a,4,6a,9a,9b-octahydrobenzo[de]quinolin-7-one

C12H15NO — CID 70409407

IUPAC1,2,3,3a,4,6a,9a,9b-octahydrobenzo[de]quinolin-7-one
SMILESO=C1C=CC2NCCC3CC=CC1C32
InChIInChI=1S/C12H15NO/c14-11-5-4-10-12-8(6-7-13-10)2-1-3-9(11)12/h1,3-5,8-10,12-13H,2,6-7H2
InChIKeyDACHKADJTOVQQB-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.30
Rot. Bonds

About 1,2,3,3a,4,6a,9a,9b-octahydrobenzo[de]quinolin-7-one

1,2,3,3a,4,6a,9a,9b-octahydrobenzo[de]quinolin-7-one (PubChem CID 70409407) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 1,2,3,3a,4,6a,9a,9b-octahydrobenzo[de]quinolin-7-one.

Molecular Properties

Compound Name1,2,3,3a,4,6a,9a,9b-octahydrobenzo[de]quinolin-7-one
PubChem CID70409407
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name1,2,3,3a,4,6a,9a,9b-octahydrobenzo[de]quinolin-7-one
SMILESO=C1C=CC2NCCC3CC=CC1C32
InChIInChI=1S/C12H15NO/c14-11-5-4-10-12-8(6-7-13-10)2-1-3-9(11)12/h1,3-5,8-10,12-13H,2,6-7H2
InChIKeyDACHKADJTOVQQB-UHFFFAOYSA-N
XLogP1.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,6a,9a,9b-octahydrobenzo[de]quinolin-7-one?
The IUPAC name of 1,2,3,3a,4,6a,9a,9b-octahydrobenzo[de]quinolin-7-one (CID 70409407) is 1,2,3,3a,4,6a,9a,9b-octahydrobenzo[de]quinolin-7-one.
What is the SMILES notation for 1,2,3,3a,4,6a,9a,9b-octahydrobenzo[de]quinolin-7-one?
The canonical SMILES for 1,2,3,3a,4,6a,9a,9b-octahydrobenzo[de]quinolin-7-one is O=C1C=CC2NCCC3CC=CC1C32.
What is the InChIKey of 1,2,3,3a,4,6a,9a,9b-octahydrobenzo[de]quinolin-7-one?
The InChIKey is DACHKADJTOVQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c14-11-5-4-10-12-8(6-7-13-10)2-1-3-9(11)12/h1,3-5,8-10,12-13H,2,6-7H2.
What are the key properties of 1,2,3,3a,4,6a,9a,9b-octahydrobenzo[de]quinolin-7-one?
1,2,3,3a,4,6a,9a,9b-octahydrobenzo[de]quinolin-7-one has a molecular weight of 189.26 g/mol, XLogP of 1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,6a,9a,9b-octahydrobenzo[de]quinolin-7-one is sourced from PubChem (CID 70409407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).