1-chloro-2,4,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

C13H12ClNO — CID 70381828

IUPAC1-chloro-2,4,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESO=C1CC(Cl)C2=C(CCc3ccccc32)N1
InChIInChI=1S/C13H12ClNO/c14-10-7-12(16)15-11-6-5-8-3-1-2-4-9(8)13(10)11/h1-4,10H,5-7H2,(H,15,16)
InChIKeyZGKSPAWGISGYRK-UHFFFAOYSA-N
MW233.70 g/mol
LogP2.47
Rot. Bonds

About 1-chloro-2,4,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

1-chloro-2,4,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (PubChem CID 70381828) has the molecular formula C13H12ClNO and a molecular weight of 233.70 g/mol. Its IUPAC name is 1-chloro-2,4,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.

Molecular Properties

Compound Name1-chloro-2,4,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
PubChem CID70381828
Molecular FormulaC13H12ClNO
Molecular Weight233.70 g/mol
Exact Mass233.06
IUPAC Name1-chloro-2,4,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESO=C1CC(Cl)C2=C(CCc3ccccc32)N1
InChIInChI=1S/C13H12ClNO/c14-10-7-12(16)15-11-6-5-8-3-1-2-4-9(8)13(10)11/h1-4,10H,5-7H2,(H,15,16)
InChIKeyZGKSPAWGISGYRK-UHFFFAOYSA-N
XLogP2.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,4,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The IUPAC name of 1-chloro-2,4,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (CID 70381828) is 1-chloro-2,4,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.
What is the SMILES notation for 1-chloro-2,4,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The canonical SMILES for 1-chloro-2,4,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is O=C1CC(Cl)C2=C(CCc3ccccc32)N1.
What is the InChIKey of 1-chloro-2,4,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The InChIKey is ZGKSPAWGISGYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO/c14-10-7-12(16)15-11-6-5-8-3-1-2-4-9(8)13(10)11/h1-4,10H,5-7H2,(H,15,16).
What are the key properties of 1-chloro-2,4,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
1-chloro-2,4,5,6-tetrahydro-1H-benzo[f]quinolin-3-one has a molecular weight of 233.70 g/mol, XLogP of 2.47, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,4,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is sourced from PubChem (CID 70381828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).