2-diazo-1-[6,8-dichloro-2-(4-chlorophenyl)-3-methylquinolin-4-yl]ethanone

C18H10Cl3N3O — CID 4253049

IUPAC2-diazo-1-[6,8-dichloro-2-(4-chlorophenyl)-3-methylquinolin-4-yl]ethanone
SMILESCc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cc2c1C(=O)C=[N+]=[N-]
InChIInChI=1S/C18H10Cl3N3O/c1-9-16(15(25)8-23-22)13-6-12(20)7-14(21)18(13)24-17(9)10-2-4-11(19)5-3-10/h2-8H,1H3
InChIKeyPRAFOVJKDYMUFE-UHFFFAOYSA-N
MW390.66 g/mol
LogP5.65
Rot. Bonds3

About 2-diazo-1-[6,8-dichloro-2-(4-chlorophenyl)-3-methylquinolin-4-yl]ethanone

2-diazo-1-[6,8-dichloro-2-(4-chlorophenyl)-3-methylquinolin-4-yl]ethanone (PubChem CID 4253049) has the molecular formula C18H10Cl3N3O and a molecular weight of 390.66 g/mol. Its IUPAC name is 2-diazo-1-[6,8-dichloro-2-(4-chlorophenyl)-3-methylquinolin-4-yl]ethanone.

Molecular Properties

Compound Name2-diazo-1-[6,8-dichloro-2-(4-chlorophenyl)-3-methylquinolin-4-yl]ethanone
PubChem CID4253049
Molecular FormulaC18H10Cl3N3O
Molecular Weight390.66 g/mol
Exact Mass388.99
IUPAC Name2-diazo-1-[6,8-dichloro-2-(4-chlorophenyl)-3-methylquinolin-4-yl]ethanone
SMILESCc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cc2c1C(=O)C=[N+]=[N-]
InChIInChI=1S/C18H10Cl3N3O/c1-9-16(15(25)8-23-22)13-6-12(20)7-14(21)18(13)24-17(9)10-2-4-11(19)5-3-10/h2-8H,1H3
InChIKeyPRAFOVJKDYMUFE-UHFFFAOYSA-N
XLogP5.65
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.66
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diazo-1-[6,8-dichloro-2-(4-chlorophenyl)-3-methylquinolin-4-yl]ethanone?
The IUPAC name of 2-diazo-1-[6,8-dichloro-2-(4-chlorophenyl)-3-methylquinolin-4-yl]ethanone (CID 4253049) is 2-diazo-1-[6,8-dichloro-2-(4-chlorophenyl)-3-methylquinolin-4-yl]ethanone.
What is the SMILES notation for 2-diazo-1-[6,8-dichloro-2-(4-chlorophenyl)-3-methylquinolin-4-yl]ethanone?
The canonical SMILES for 2-diazo-1-[6,8-dichloro-2-(4-chlorophenyl)-3-methylquinolin-4-yl]ethanone is Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cc2c1C(=O)C=[N+]=[N-].
What is the InChIKey of 2-diazo-1-[6,8-dichloro-2-(4-chlorophenyl)-3-methylquinolin-4-yl]ethanone?
The InChIKey is PRAFOVJKDYMUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl3N3O/c1-9-16(15(25)8-23-22)13-6-12(20)7-14(21)18(13)24-17(9)10-2-4-11(19)5-3-10/h2-8H,1H3.
What are the key properties of 2-diazo-1-[6,8-dichloro-2-(4-chlorophenyl)-3-methylquinolin-4-yl]ethanone?
2-diazo-1-[6,8-dichloro-2-(4-chlorophenyl)-3-methylquinolin-4-yl]ethanone has a molecular weight of 390.66 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-1-[6,8-dichloro-2-(4-chlorophenyl)-3-methylquinolin-4-yl]ethanone is sourced from PubChem (CID 4253049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).