5-(6-chloroquinolin-2-yl)oxy-2-nitrobenzoic acid

C16H9ClN2O5 — CID 13337869

IUPAC5-(6-chloroquinolin-2-yl)oxy-2-nitrobenzoic acid
SMILESO=C(O)c1cc(Oc2ccc3cc(Cl)ccc3n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H9ClN2O5/c17-10-2-4-13-9(7-10)1-6-15(18-13)24-11-3-5-14(19(22)23)12(8-11)16(20)21/h1-8H,(H,20,21)
InChIKeyBNSUPBQACOUKRH-UHFFFAOYSA-N
MW344.71 g/mol
LogP4.29
Rot. Bonds4

About 5-(6-chloroquinolin-2-yl)oxy-2-nitrobenzoic acid

5-(6-chloroquinolin-2-yl)oxy-2-nitrobenzoic acid (PubChem CID 13337869) has the molecular formula C16H9ClN2O5 and a molecular weight of 344.71 g/mol. Its IUPAC name is 5-(6-chloroquinolin-2-yl)oxy-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(6-chloroquinolin-2-yl)oxy-2-nitrobenzoic acid
PubChem CID13337869
Molecular FormulaC16H9ClN2O5
Molecular Weight344.71 g/mol
Exact Mass344.02
IUPAC Name5-(6-chloroquinolin-2-yl)oxy-2-nitrobenzoic acid
SMILESO=C(O)c1cc(Oc2ccc3cc(Cl)ccc3n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H9ClN2O5/c17-10-2-4-13-9(7-10)1-6-15(18-13)24-11-3-5-14(19(22)23)12(8-11)16(20)21/h1-8H,(H,20,21)
InChIKeyBNSUPBQACOUKRH-UHFFFAOYSA-N
XLogP4.29
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.71
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chloro-2-methylphenoxy)-2-nitrobenzoic acid
CID 29302699
5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid
CID 82717911
5-(3,6-dichloropyridazin-4-yl)oxy-2-nitrobenzoic acid
CID 107077783
5-(6-methylpyrimidin-4-yl)oxy-2-nitrobenzoic acid
CID 107077807
5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077846
5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid
CID 65125040
5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077869
5-(3-iodophenoxy)-2-nitrobenzoic acid
CID 43216913
5-(4-bromo-3-fluorophenoxy)-2-nitrobenzoic acid
CID 65203349
5-(5-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid
CID 107077766
5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid
CID 18336652
3-chloro-6-(4-chloro-2-nitrophenoxy)pyridine-2-carboxylic acid
CID 29033059

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloroquinolin-2-yl)oxy-2-nitrobenzoic acid?
The IUPAC name of 5-(6-chloroquinolin-2-yl)oxy-2-nitrobenzoic acid (CID 13337869) is 5-(6-chloroquinolin-2-yl)oxy-2-nitrobenzoic acid.
What is the SMILES notation for 5-(6-chloroquinolin-2-yl)oxy-2-nitrobenzoic acid?
The canonical SMILES for 5-(6-chloroquinolin-2-yl)oxy-2-nitrobenzoic acid is O=C(O)c1cc(Oc2ccc3cc(Cl)ccc3n2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(6-chloroquinolin-2-yl)oxy-2-nitrobenzoic acid?
The InChIKey is BNSUPBQACOUKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O5/c17-10-2-4-13-9(7-10)1-6-15(18-13)24-11-3-5-14(19(22)23)12(8-11)16(20)21/h1-8H,(H,20,21).
What are the key properties of 5-(6-chloroquinolin-2-yl)oxy-2-nitrobenzoic acid?
5-(6-chloroquinolin-2-yl)oxy-2-nitrobenzoic acid has a molecular weight of 344.71 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloroquinolin-2-yl)oxy-2-nitrobenzoic acid is sourced from PubChem (CID 13337869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).