3-benzyl-3-chloro-1H-quinoline-2,4-dione

C16H12ClNO2 — CID 2785101

IUPAC3-benzyl-3-chloro-1H-quinoline-2,4-dione
SMILESO=C1Nc2ccccc2C(=O)C1(Cl)Cc1ccccc1
InChIInChI=1S/C16H12ClNO2/c17-16(10-11-6-2-1-3-7-11)14(19)12-8-4-5-9-13(12)18-15(16)20/h1-9H,10H2,(H,18,20)
InChIKeyHXGQRWZADXCETM-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.04
Rot. Bonds2

About 3-benzyl-3-chloro-1H-quinoline-2,4-dione

3-benzyl-3-chloro-1H-quinoline-2,4-dione (PubChem CID 2785101) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-benzyl-3-chloro-1H-quinoline-2,4-dione.

Molecular Properties

Compound Name3-benzyl-3-chloro-1H-quinoline-2,4-dione
PubChem CID2785101
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name3-benzyl-3-chloro-1H-quinoline-2,4-dione
SMILESO=C1Nc2ccccc2C(=O)C1(Cl)Cc1ccccc1
InChIInChI=1S/C16H12ClNO2/c17-16(10-11-6-2-1-3-7-11)14(19)12-8-4-5-9-13(12)18-15(16)20/h1-9H,10H2,(H,18,20)
InChIKeyHXGQRWZADXCETM-UHFFFAOYSA-N
XLogP3.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-chloro-1H-quinoline-2,4-dione?
The IUPAC name of 3-benzyl-3-chloro-1H-quinoline-2,4-dione (CID 2785101) is 3-benzyl-3-chloro-1H-quinoline-2,4-dione.
What is the SMILES notation for 3-benzyl-3-chloro-1H-quinoline-2,4-dione?
The canonical SMILES for 3-benzyl-3-chloro-1H-quinoline-2,4-dione is O=C1Nc2ccccc2C(=O)C1(Cl)Cc1ccccc1.
What is the InChIKey of 3-benzyl-3-chloro-1H-quinoline-2,4-dione?
The InChIKey is HXGQRWZADXCETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c17-16(10-11-6-2-1-3-7-11)14(19)12-8-4-5-9-13(12)18-15(16)20/h1-9H,10H2,(H,18,20).
What are the key properties of 3-benzyl-3-chloro-1H-quinoline-2,4-dione?
3-benzyl-3-chloro-1H-quinoline-2,4-dione has a molecular weight of 285.73 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-chloro-1H-quinoline-2,4-dione is sourced from PubChem (CID 2785101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).