7-chloro-5,6,8-trideuterio-4-oxo-1H-quinoline-2-carboxylic acid

C10H6ClNO3 — CID 140931101

IUPAC7-chloro-5,6,8-trideuterio-4-oxo-1H-quinoline-2-carboxylic acid
SMILES[2H]c1c(Cl)c([2H])c2[nH]c(C(=O)O)cc(=O)c2c1[2H]
InChIInChI=1S/C10H6ClNO3/c11-5-1-2-6-7(3-5)12-8(10(14)15)4-9(6)13/h1-4H,(H,12,13)(H,14,15)/i1D,2D,3D
InChIKeyUAWVRVFHMOSAPU-CBYSEHNBSA-N
MW226.63 g/mol
LogP1.88
Rot. Bonds1

About 7-chloro-5,6,8-trideuterio-4-oxo-1H-quinoline-2-carboxylic acid

7-chloro-5,6,8-trideuterio-4-oxo-1H-quinoline-2-carboxylic acid (PubChem CID 140931101) has the molecular formula C10H6ClNO3 and a molecular weight of 226.63 g/mol. Its IUPAC name is 7-chloro-5,6,8-trideuterio-4-oxo-1H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name7-chloro-5,6,8-trideuterio-4-oxo-1H-quinoline-2-carboxylic acid
PubChem CID140931101
Molecular FormulaC10H6ClNO3
Molecular Weight226.63 g/mol
Exact Mass226.02
IUPAC Name7-chloro-5,6,8-trideuterio-4-oxo-1H-quinoline-2-carboxylic acid
SMILES[2H]c1c(Cl)c([2H])c2[nH]c(C(=O)O)cc(=O)c2c1[2H]
InChIInChI=1S/C10H6ClNO3/c11-5-1-2-6-7(3-5)12-8(10(14)15)4-9(6)13/h1-4H,(H,12,13)(H,14,15)/i1D,2D,3D
InChIKeyUAWVRVFHMOSAPU-CBYSEHNBSA-N
XLogP1.88
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.63
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5,6,8-trideuterio-4-oxo-1H-quinoline-2-carboxylic acid?
The IUPAC name of 7-chloro-5,6,8-trideuterio-4-oxo-1H-quinoline-2-carboxylic acid (CID 140931101) is 7-chloro-5,6,8-trideuterio-4-oxo-1H-quinoline-2-carboxylic acid.
What is the SMILES notation for 7-chloro-5,6,8-trideuterio-4-oxo-1H-quinoline-2-carboxylic acid?
The canonical SMILES for 7-chloro-5,6,8-trideuterio-4-oxo-1H-quinoline-2-carboxylic acid is [2H]c1c(Cl)c([2H])c2[nH]c(C(=O)O)cc(=O)c2c1[2H].
What is the InChIKey of 7-chloro-5,6,8-trideuterio-4-oxo-1H-quinoline-2-carboxylic acid?
The InChIKey is UAWVRVFHMOSAPU-CBYSEHNBSA-N. The full InChI is InChI=1S/C10H6ClNO3/c11-5-1-2-6-7(3-5)12-8(10(14)15)4-9(6)13/h1-4H,(H,12,13)(H,14,15)/i1D,2D,3D.
What are the key properties of 7-chloro-5,6,8-trideuterio-4-oxo-1H-quinoline-2-carboxylic acid?
7-chloro-5,6,8-trideuterio-4-oxo-1H-quinoline-2-carboxylic acid has a molecular weight of 226.63 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5,6,8-trideuterio-4-oxo-1H-quinoline-2-carboxylic acid is sourced from PubChem (CID 140931101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).