tert-butyl 2-(5-nitroquinolin-3-yl)acetate

C15H16N2O4 — CID 164563331

IUPACtert-butyl 2-(5-nitroquinolin-3-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1cnc2cccc([N+](=O)[O-])c2c1
InChIInChI=1S/C15H16N2O4/c1-15(2,3)21-14(18)8-10-7-11-12(16-9-10)5-4-6-13(11)17(19)20/h4-7,9H,8H2,1-3H3
InChIKeyOXPRIVLEBARVCG-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.03
Rot. Bonds3

About tert-butyl 2-(5-nitroquinolin-3-yl)acetate

tert-butyl 2-(5-nitroquinolin-3-yl)acetate (PubChem CID 164563331) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is tert-butyl 2-(5-nitroquinolin-3-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-nitroquinolin-3-yl)acetate
PubChem CID164563331
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Nametert-butyl 2-(5-nitroquinolin-3-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1cnc2cccc([N+](=O)[O-])c2c1
InChIInChI=1S/C15H16N2O4/c1-15(2,3)21-14(18)8-10-7-11-12(16-9-10)5-4-6-13(11)17(19)20/h4-7,9H,8H2,1-3H3
InChIKeyOXPRIVLEBARVCG-UHFFFAOYSA-N
XLogP3.03
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.03
H-Bond Donors ≤ 50
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

tert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate
CID 19751054
tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate
CID 116659250
tert-butyl 2-(2,3-dinitrophenoxy)acetate
CID 87079023
tert-butyl N-[[(3-nitro-1,5-naphthyridin-4-yl)amino]methyl]carbamate
CID 58970688
tert-butyl 2-(2-amino-3-nitrophenoxy)acetate
CID 86067567
tert-butyl 3-(4-hydroxy-2-nitrophenyl)propanoate
CID 546506
tert-butyl 2-[(2-bromo-4-nitro-3-pyridinyl)oxy]acetate
CID 170614841
tert-butyl 3-(2-methyl-3-nitrophenyl)-3-oxopropanoate
CID 121417198
tert-butyl 2-(3-ethylphenyl)acetate
CID 71064752
dimethyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,6-dinitrophenoxy]benzene-1,3-dicarboxylate
CID 4042514
tert-butyl N-[2-methyl-1-[(3-nitro-1,5-naphthyridin-4-yl)amino]propan-2-yl]carbamate
CID 68933218
tert-butyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate
CID 53342667

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-nitroquinolin-3-yl)acetate?
The IUPAC name of tert-butyl 2-(5-nitroquinolin-3-yl)acetate (CID 164563331) is tert-butyl 2-(5-nitroquinolin-3-yl)acetate.
What is the SMILES notation for tert-butyl 2-(5-nitroquinolin-3-yl)acetate?
The canonical SMILES for tert-butyl 2-(5-nitroquinolin-3-yl)acetate is CC(C)(C)OC(=O)Cc1cnc2cccc([N+](=O)[O-])c2c1.
What is the InChIKey of tert-butyl 2-(5-nitroquinolin-3-yl)acetate?
The InChIKey is OXPRIVLEBARVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-15(2,3)21-14(18)8-10-7-11-12(16-9-10)5-4-6-13(11)17(19)20/h4-7,9H,8H2,1-3H3.
What are the key properties of tert-butyl 2-(5-nitroquinolin-3-yl)acetate?
tert-butyl 2-(5-nitroquinolin-3-yl)acetate has a molecular weight of 288.30 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-nitroquinolin-3-yl)acetate is sourced from PubChem (CID 164563331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).