2-chloro-4a,6,7,8-tetrahydro-2H-quinolin-5-one

C9H10ClNO — CID 123766050

IUPAC2-chloro-4a,6,7,8-tetrahydro-2H-quinolin-5-one
SMILESO=C1CCCC2=NC(Cl)C=CC12
InChIInChI=1S/C9H10ClNO/c10-9-5-4-6-7(11-9)2-1-3-8(6)12/h4-6,9H,1-3H2
InChIKeyJNCFWMFJZXOLHR-UHFFFAOYSA-N
MW183.64 g/mol
LogP1.93
Rot. Bonds

About 2-chloro-4a,6,7,8-tetrahydro-2H-quinolin-5-one

2-chloro-4a,6,7,8-tetrahydro-2H-quinolin-5-one (PubChem CID 123766050) has the molecular formula C9H10ClNO and a molecular weight of 183.64 g/mol. Its IUPAC name is 2-chloro-4a,6,7,8-tetrahydro-2H-quinolin-5-one.

Molecular Properties

Compound Name2-chloro-4a,6,7,8-tetrahydro-2H-quinolin-5-one
PubChem CID123766050
Molecular FormulaC9H10ClNO
Molecular Weight183.64 g/mol
Exact Mass183.05
IUPAC Name2-chloro-4a,6,7,8-tetrahydro-2H-quinolin-5-one
SMILESO=C1CCCC2=NC(Cl)C=CC12
InChIInChI=1S/C9H10ClNO/c10-9-5-4-6-7(11-9)2-1-3-8(6)12/h4-6,9H,1-3H2
InChIKeyJNCFWMFJZXOLHR-UHFFFAOYSA-N
XLogP1.93
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.64
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4a,6,7,8-tetrahydro-2H-quinolin-5-one?
The IUPAC name of 2-chloro-4a,6,7,8-tetrahydro-2H-quinolin-5-one (CID 123766050) is 2-chloro-4a,6,7,8-tetrahydro-2H-quinolin-5-one.
What is the SMILES notation for 2-chloro-4a,6,7,8-tetrahydro-2H-quinolin-5-one?
The canonical SMILES for 2-chloro-4a,6,7,8-tetrahydro-2H-quinolin-5-one is O=C1CCCC2=NC(Cl)C=CC12.
What is the InChIKey of 2-chloro-4a,6,7,8-tetrahydro-2H-quinolin-5-one?
The InChIKey is JNCFWMFJZXOLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO/c10-9-5-4-6-7(11-9)2-1-3-8(6)12/h4-6,9H,1-3H2.
What are the key properties of 2-chloro-4a,6,7,8-tetrahydro-2H-quinolin-5-one?
2-chloro-4a,6,7,8-tetrahydro-2H-quinolin-5-one has a molecular weight of 183.64 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4a,6,7,8-tetrahydro-2H-quinolin-5-one is sourced from PubChem (CID 123766050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).