(7E)-7-benzylidene-2-chloro-5,6-dihydroquinolin-8-one

C16H12ClNO — CID 5470385

IUPAC(7E)-7-benzylidene-2-chloro-5,6-dihydroquinolin-8-one
SMILESO=C1/C(=C/c2ccccc2)CCc2ccc(Cl)nc21
InChIInChI=1S/C16H12ClNO/c17-14-9-8-12-6-7-13(16(19)15(12)18-14)10-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2/b13-10+
InChIKeyGUNRWGBWPKWBSG-JLHYYAGUSA-N
MW269.73 g/mol
LogP3.95
Rot. Bonds1

About (7E)-7-benzylidene-2-chloro-5,6-dihydroquinolin-8-one

(7E)-7-benzylidene-2-chloro-5,6-dihydroquinolin-8-one (PubChem CID 5470385) has the molecular formula C16H12ClNO and a molecular weight of 269.73 g/mol. Its IUPAC name is (7E)-7-benzylidene-2-chloro-5,6-dihydroquinolin-8-one.

Molecular Properties

Compound Name(7E)-7-benzylidene-2-chloro-5,6-dihydroquinolin-8-one
PubChem CID5470385
Molecular FormulaC16H12ClNO
Molecular Weight269.73 g/mol
Exact Mass269.06
IUPAC Name(7E)-7-benzylidene-2-chloro-5,6-dihydroquinolin-8-one
SMILESO=C1/C(=C/c2ccccc2)CCc2ccc(Cl)nc21
InChIInChI=1S/C16H12ClNO/c17-14-9-8-12-6-7-13(16(19)15(12)18-14)10-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2/b13-10+
InChIKeyGUNRWGBWPKWBSG-JLHYYAGUSA-N
XLogP3.95
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7E)-7-benzylidene-2-chloro-5,6-dihydroquinolin-8-one?
The IUPAC name of (7E)-7-benzylidene-2-chloro-5,6-dihydroquinolin-8-one (CID 5470385) is (7E)-7-benzylidene-2-chloro-5,6-dihydroquinolin-8-one.
What is the SMILES notation for (7E)-7-benzylidene-2-chloro-5,6-dihydroquinolin-8-one?
The canonical SMILES for (7E)-7-benzylidene-2-chloro-5,6-dihydroquinolin-8-one is O=C1/C(=C/c2ccccc2)CCc2ccc(Cl)nc21.
What is the InChIKey of (7E)-7-benzylidene-2-chloro-5,6-dihydroquinolin-8-one?
The InChIKey is GUNRWGBWPKWBSG-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H12ClNO/c17-14-9-8-12-6-7-13(16(19)15(12)18-14)10-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2/b13-10+.
What are the key properties of (7E)-7-benzylidene-2-chloro-5,6-dihydroquinolin-8-one?
(7E)-7-benzylidene-2-chloro-5,6-dihydroquinolin-8-one has a molecular weight of 269.73 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-benzylidene-2-chloro-5,6-dihydroquinolin-8-one is sourced from PubChem (CID 5470385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).