6-nitro-2-(trichloromethyl)quinoline-8-carboxylic acid

C11H5Cl3N2O4 — CID 154191333

IUPAC6-nitro-2-(trichloromethyl)quinoline-8-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc2ccc(C(Cl)(Cl)Cl)nc12
InChIInChI=1S/C11H5Cl3N2O4/c12-11(13,14)8-2-1-5-3-6(16(19)20)4-7(10(17)18)9(5)15-8/h1-4H,(H,17,18)
InChIKeyNEUSOFYMMGGECM-UHFFFAOYSA-N
MW335.53 g/mol
LogP3.67
Rot. Bonds2

About 6-nitro-2-(trichloromethyl)quinoline-8-carboxylic acid

6-nitro-2-(trichloromethyl)quinoline-8-carboxylic acid (PubChem CID 154191333) has the molecular formula C11H5Cl3N2O4 and a molecular weight of 335.53 g/mol. Its IUPAC name is 6-nitro-2-(trichloromethyl)quinoline-8-carboxylic acid.

Molecular Properties

Compound Name6-nitro-2-(trichloromethyl)quinoline-8-carboxylic acid
PubChem CID154191333
Molecular FormulaC11H5Cl3N2O4
Molecular Weight335.53 g/mol
Exact Mass333.93
IUPAC Name6-nitro-2-(trichloromethyl)quinoline-8-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc2ccc(C(Cl)(Cl)Cl)nc12
InChIInChI=1S/C11H5Cl3N2O4/c12-11(13,14)8-2-1-5-3-6(16(19)20)4-7(10(17)18)9(5)15-8/h1-4H,(H,17,18)
InChIKeyNEUSOFYMMGGECM-UHFFFAOYSA-N
XLogP3.67
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-(trichloromethyl)quinoline-8-carboxylic acid?
The IUPAC name of 6-nitro-2-(trichloromethyl)quinoline-8-carboxylic acid (CID 154191333) is 6-nitro-2-(trichloromethyl)quinoline-8-carboxylic acid.
What is the SMILES notation for 6-nitro-2-(trichloromethyl)quinoline-8-carboxylic acid?
The canonical SMILES for 6-nitro-2-(trichloromethyl)quinoline-8-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])cc2ccc(C(Cl)(Cl)Cl)nc12.
What is the InChIKey of 6-nitro-2-(trichloromethyl)quinoline-8-carboxylic acid?
The InChIKey is NEUSOFYMMGGECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl3N2O4/c12-11(13,14)8-2-1-5-3-6(16(19)20)4-7(10(17)18)9(5)15-8/h1-4H,(H,17,18).
What are the key properties of 6-nitro-2-(trichloromethyl)quinoline-8-carboxylic acid?
6-nitro-2-(trichloromethyl)quinoline-8-carboxylic acid has a molecular weight of 335.53 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-(trichloromethyl)quinoline-8-carboxylic acid is sourced from PubChem (CID 154191333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).