7-chloro-6-(2,4-dimethylanilino)-2-methylquinoline-5,8-dione

C18H15ClN2O2 — CID 169487961

IUPAC7-chloro-6-(2,4-dimethylanilino)-2-methylquinoline-5,8-dione
SMILESCc1ccc(NC2=C(Cl)C(=O)c3nc(C)ccc3C2=O)c(C)c1
InChIInChI=1S/C18H15ClN2O2/c1-9-4-7-13(10(2)8-9)21-16-14(19)18(23)15-12(17(16)22)6-5-11(3)20-15/h4-8,21H,1-3H3
InChIKeyLDDRQZLEJNECLY-UHFFFAOYSA-N
MW326.78 g/mol
LogP3.95
Rot. Bonds2

About 7-chloro-6-(2,4-dimethylanilino)-2-methylquinoline-5,8-dione

7-chloro-6-(2,4-dimethylanilino)-2-methylquinoline-5,8-dione (PubChem CID 169487961) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is 7-chloro-6-(2,4-dimethylanilino)-2-methylquinoline-5,8-dione.

Molecular Properties

Compound Name7-chloro-6-(2,4-dimethylanilino)-2-methylquinoline-5,8-dione
PubChem CID169487961
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Name7-chloro-6-(2,4-dimethylanilino)-2-methylquinoline-5,8-dione
SMILESCc1ccc(NC2=C(Cl)C(=O)c3nc(C)ccc3C2=O)c(C)c1
InChIInChI=1S/C18H15ClN2O2/c1-9-4-7-13(10(2)8-9)21-16-14(19)18(23)15-12(17(16)22)6-5-11(3)20-15/h4-8,21H,1-3H3
InChIKeyLDDRQZLEJNECLY-UHFFFAOYSA-N
XLogP3.95
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-(2,4-dimethylanilino)-2-methylquinoline-5,8-dione?
The IUPAC name of 7-chloro-6-(2,4-dimethylanilino)-2-methylquinoline-5,8-dione (CID 169487961) is 7-chloro-6-(2,4-dimethylanilino)-2-methylquinoline-5,8-dione.
What is the SMILES notation for 7-chloro-6-(2,4-dimethylanilino)-2-methylquinoline-5,8-dione?
The canonical SMILES for 7-chloro-6-(2,4-dimethylanilino)-2-methylquinoline-5,8-dione is Cc1ccc(NC2=C(Cl)C(=O)c3nc(C)ccc3C2=O)c(C)c1.
What is the InChIKey of 7-chloro-6-(2,4-dimethylanilino)-2-methylquinoline-5,8-dione?
The InChIKey is LDDRQZLEJNECLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c1-9-4-7-13(10(2)8-9)21-16-14(19)18(23)15-12(17(16)22)6-5-11(3)20-15/h4-8,21H,1-3H3.
What are the key properties of 7-chloro-6-(2,4-dimethylanilino)-2-methylquinoline-5,8-dione?
7-chloro-6-(2,4-dimethylanilino)-2-methylquinoline-5,8-dione has a molecular weight of 326.78 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-(2,4-dimethylanilino)-2-methylquinoline-5,8-dione is sourced from PubChem (CID 169487961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).