4-chloro-1-ethyl-6-iodoquinolin-2-one;4-chloro-1-ethyl-2-oxoquinoline-6-carboxylic acid

C23H19Cl2IN2O4 — CID 157061011

IUPAC4-chloro-1-ethyl-6-iodoquinolin-2-one;4-chloro-1-ethyl-2-oxoquinoline-6-carboxylic acid
SMILESCCn1c(=O)cc(Cl)c2cc(C(=O)O)ccc21.CCn1c(=O)cc(Cl)c2cc(I)ccc21
InChIInChI=1S/C12H10ClNO3.C11H9ClINO/c1-2-14-10-4-3-7(12(16)17)5-8(10)9(13)6-11(14)15;1-2-14-10-4-3-7(13)5-8(10)9(12)6-11(14)15/h3-6H,2H2,1H3,(H,16,17);3-6H,2H2,1H3
InChIKeyABIHAJYVVMEHMN-UHFFFAOYSA-N
MW585.23 g/mol
LogP5.65
Rot. Bonds3

About 4-chloro-1-ethyl-6-iodoquinolin-2-one;4-chloro-1-ethyl-2-oxoquinoline-6-carboxylic acid

4-chloro-1-ethyl-6-iodoquinolin-2-one;4-chloro-1-ethyl-2-oxoquinoline-6-carboxylic acid (PubChem CID 157061011) has the molecular formula C23H19Cl2IN2O4 and a molecular weight of 585.23 g/mol. Its IUPAC name is 4-chloro-1-ethyl-6-iodoquinolin-2-one;4-chloro-1-ethyl-2-oxoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-ethyl-6-iodoquinolin-2-one;4-chloro-1-ethyl-2-oxoquinoline-6-carboxylic acid
PubChem CID157061011
Molecular FormulaC23H19Cl2IN2O4
Molecular Weight585.23 g/mol
Exact Mass583.98
IUPAC Name4-chloro-1-ethyl-6-iodoquinolin-2-one;4-chloro-1-ethyl-2-oxoquinoline-6-carboxylic acid
SMILESCCn1c(=O)cc(Cl)c2cc(C(=O)O)ccc21.CCn1c(=O)cc(Cl)c2cc(I)ccc21
InChIInChI=1S/C12H10ClNO3.C11H9ClINO/c1-2-14-10-4-3-7(12(16)17)5-8(10)9(13)6-11(14)15;1-2-14-10-4-3-7(13)5-8(10)9(12)6-11(14)15/h3-6H,2H2,1H3,(H,16,17);3-6H,2H2,1H3
InChIKeyABIHAJYVVMEHMN-UHFFFAOYSA-N
XLogP5.65
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.23
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-chloro-1-ethyl-6-iodoquinolin-2-one;4-chloro-1-ethyl-2-oxoquinoline-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

9-ethylcarbazole-3-carboxylic acid
CID 4912869
6-chloro-10-ethyl-9-oxoacridine-2-carboxylic acid
CID 10979548
9-ethyl-3,6-diiodocarbazole
CID 4167061
1-ethyl-2,3-dimethylindole-5-carboxylic acid
CID 608826
9-ethyl-6-(3-oxobutanoyl)carbazole-3-carboxylic acid
CID 59331093
1-(2-chloro-4-iodophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 107607007
9-[6-(3,6-dicarboxycarbazol-9-yl)hexyl]carbazole-3,6-dicarboxylic acid
CID 53342508
4-ethyl-2,3-dihydro-1H-cyclopenta[b]indole-7-carboxylic acid
CID 83946840
9-ethyl-8-oxo-6,7-dihydro-5H-carbazole-3-carboxylic acid
CID 768661
1-(6-acetyl-9-ethylcarbazol-3-yl)ethanone
CID 622083
diethyl 1-ethyl-2-oxoquinoline-4,6-dicarboxylate
CID 11359009
4-(4-chlorobenzoyl)-1-ethylquinolin-2-one
CID 134910716

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-6-iodoquinolin-2-one;4-chloro-1-ethyl-2-oxoquinoline-6-carboxylic acid?
The IUPAC name of 4-chloro-1-ethyl-6-iodoquinolin-2-one;4-chloro-1-ethyl-2-oxoquinoline-6-carboxylic acid (CID 157061011) is 4-chloro-1-ethyl-6-iodoquinolin-2-one;4-chloro-1-ethyl-2-oxoquinoline-6-carboxylic acid.
What is the SMILES notation for 4-chloro-1-ethyl-6-iodoquinolin-2-one;4-chloro-1-ethyl-2-oxoquinoline-6-carboxylic acid?
The canonical SMILES for 4-chloro-1-ethyl-6-iodoquinolin-2-one;4-chloro-1-ethyl-2-oxoquinoline-6-carboxylic acid is CCn1c(=O)cc(Cl)c2cc(C(=O)O)ccc21.CCn1c(=O)cc(Cl)c2cc(I)ccc21.
What is the InChIKey of 4-chloro-1-ethyl-6-iodoquinolin-2-one;4-chloro-1-ethyl-2-oxoquinoline-6-carboxylic acid?
The InChIKey is ABIHAJYVVMEHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3.C11H9ClINO/c1-2-14-10-4-3-7(12(16)17)5-8(10)9(13)6-11(14)15;1-2-14-10-4-3-7(13)5-8(10)9(12)6-11(14)15/h3-6H,2H2,1H3,(H,16,17);3-6H,2H2,1H3.
What are the key properties of 4-chloro-1-ethyl-6-iodoquinolin-2-one;4-chloro-1-ethyl-2-oxoquinoline-6-carboxylic acid?
4-chloro-1-ethyl-6-iodoquinolin-2-one;4-chloro-1-ethyl-2-oxoquinoline-6-carboxylic acid has a molecular weight of 585.23 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethyl-6-iodoquinolin-2-one;4-chloro-1-ethyl-2-oxoquinoline-6-carboxylic acid is sourced from PubChem (CID 157061011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).