1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrochloride

C10H6ClF2NO4 — CID 141040715

IUPAC1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrochloride
SMILESCl.O=C1C(=O)C(C(=O)O)N(F)c2cccc(F)c21
InChIInChI=1S/C10H5F2NO4.ClH/c11-4-2-1-3-5-6(4)8(14)9(15)7(10(16)17)13(5)12;/h1-3,7H,(H,16,17);1H
InChIKeyKYABMBDXOHNQHV-UHFFFAOYSA-N
MW277.61 g/mol
LogP1.16
Rot. Bonds1

About 1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrochloride

1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrochloride (PubChem CID 141040715) has the molecular formula C10H6ClF2NO4 and a molecular weight of 277.61 g/mol. Its IUPAC name is 1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrochloride
PubChem CID141040715
Molecular FormulaC10H6ClF2NO4
Molecular Weight277.61 g/mol
Exact Mass277.00
IUPAC Name1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrochloride
SMILESCl.O=C1C(=O)C(C(=O)O)N(F)c2cccc(F)c21
InChIInChI=1S/C10H5F2NO4.ClH/c11-4-2-1-3-5-6(4)8(14)9(15)7(10(16)17)13(5)12;/h1-3,7H,(H,16,17);1H
InChIKeyKYABMBDXOHNQHV-UHFFFAOYSA-N
XLogP1.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.61
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrochloride?
The IUPAC name of 1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrochloride (CID 141040715) is 1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrochloride is Cl.O=C1C(=O)C(C(=O)O)N(F)c2cccc(F)c21.
What is the InChIKey of 1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrochloride?
The InChIKey is KYABMBDXOHNQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F2NO4.ClH/c11-4-2-1-3-5-6(4)8(14)9(15)7(10(16)17)13(5)12;/h1-3,7H,(H,16,17);1H.
What are the key properties of 1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrochloride?
1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrochloride has a molecular weight of 277.61 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 141040715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).