2,2-dimethyl-3-(8-nitroquinolin-5-yl)oxypropanoic acid

C14H14N2O5 — CID 116524918

IUPAC2,2-dimethyl-3-(8-nitroquinolin-5-yl)oxypropanoic acid
SMILESCC(C)(COc1ccc([N+](=O)[O-])c2ncccc12)C(=O)O
InChIInChI=1S/C14H14N2O5/c1-14(2,13(17)18)8-21-11-6-5-10(16(19)20)12-9(11)4-3-7-15-12/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyLSXCQAFNXLNITJ-UHFFFAOYSA-N
MW290.27 g/mol
LogP2.63
Rot. Bonds5

About 2,2-dimethyl-3-(8-nitroquinolin-5-yl)oxypropanoic acid

2,2-dimethyl-3-(8-nitroquinolin-5-yl)oxypropanoic acid (PubChem CID 116524918) has the molecular formula C14H14N2O5 and a molecular weight of 290.27 g/mol. Its IUPAC name is 2,2-dimethyl-3-(8-nitroquinolin-5-yl)oxypropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(8-nitroquinolin-5-yl)oxypropanoic acid
PubChem CID116524918
Molecular FormulaC14H14N2O5
Molecular Weight290.27 g/mol
Exact Mass290.09
IUPAC Name2,2-dimethyl-3-(8-nitroquinolin-5-yl)oxypropanoic acid
SMILESCC(C)(COc1ccc([N+](=O)[O-])c2ncccc12)C(=O)O
InChIInChI=1S/C14H14N2O5/c1-14(2,13(17)18)8-21-11-6-5-10(16(19)20)12-9(11)4-3-7-15-12/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyLSXCQAFNXLNITJ-UHFFFAOYSA-N
XLogP2.63
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 52.63
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

3-(8-nitroquinolin-5-yl)oxypropane-1,2-diol
CID 116525665
(8-nitroquinolin-5-yl) carbonochloridate
CID 116525781
trifluoro-[(8-nitroquinolin-5-yl)oxymethyl]boranuide
CID 116525706
3-(8-nitroquinolin-5-yl)oxypropanehydrazide
CID 116525701
2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid
CID 79622273
methyl 2-(8-nitroquinolin-5-yl)oxypropanoate
CID 116524927
5-(2-bromo-3,3,3-trifluoropropoxy)-8-nitroquinoline
CID 116525103
3-(4-bromo-2-nitrophenoxy)-2,2-dimethylpropanoic acid
CID 79622372
3-methyl-3-[(8-nitroquinolin-5-yl)amino]butanoic acid
CID 64700007
1-(ethylamino)-3-(8-nitroquinolin-5-yl)oxypropan-2-ol
CID 116525049
4-(8-nitroquinolin-5-yl)oxyaniline
CID 8002854
3-[(8-nitroquinolin-5-yl)amino]propanoic acid
CID 43449368

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(8-nitroquinolin-5-yl)oxypropanoic acid?
The IUPAC name of 2,2-dimethyl-3-(8-nitroquinolin-5-yl)oxypropanoic acid (CID 116524918) is 2,2-dimethyl-3-(8-nitroquinolin-5-yl)oxypropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(8-nitroquinolin-5-yl)oxypropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(8-nitroquinolin-5-yl)oxypropanoic acid is CC(C)(COc1ccc([N+](=O)[O-])c2ncccc12)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(8-nitroquinolin-5-yl)oxypropanoic acid?
The InChIKey is LSXCQAFNXLNITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-14(2,13(17)18)8-21-11-6-5-10(16(19)20)12-9(11)4-3-7-15-12/h3-7H,8H2,1-2H3,(H,17,18).
What are the key properties of 2,2-dimethyl-3-(8-nitroquinolin-5-yl)oxypropanoic acid?
2,2-dimethyl-3-(8-nitroquinolin-5-yl)oxypropanoic acid has a molecular weight of 290.27 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(8-nitroquinolin-5-yl)oxypropanoic acid is sourced from PubChem (CID 116524918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).