ethyl 2-(5-nitroquinolin-6-yl)acetate

C13H12N2O4 — CID 53419418

IUPACethyl 2-(5-nitroquinolin-6-yl)acetate
SMILESCCOC(=O)Cc1ccc2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O4/c1-2-19-12(16)8-9-5-6-11-10(4-3-7-14-11)13(9)15(17)18/h3-7H,2,8H2,1H3
InChIKeyHUTUAXXXLBUISF-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.25
Rot. Bonds4

About ethyl 2-(5-nitroquinolin-6-yl)acetate

ethyl 2-(5-nitroquinolin-6-yl)acetate (PubChem CID 53419418) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is ethyl 2-(5-nitroquinolin-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-nitroquinolin-6-yl)acetate
PubChem CID53419418
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Nameethyl 2-(5-nitroquinolin-6-yl)acetate
SMILESCCOC(=O)Cc1ccc2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O4/c1-2-19-12(16)8-9-5-6-11-10(4-3-7-14-11)13(9)15(17)18/h3-7H,2,8H2,1H3
InChIKeyHUTUAXXXLBUISF-UHFFFAOYSA-N
XLogP2.25
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.25
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

1-methoxy-3-(5-nitroquinolin-6-yl)propan-2-one
CID 55163543
ethyl 2-[(5-nitroquinolin-6-yl)amino]propanoate
CID 61499171
5-nitroquinolin-6-ol
CID 3997706
2-(5-nitroquinolin-6-yl)oxyacetic acid
CID 114335171
N-ethyl-1-methoxy-3-(5-nitroquinolin-6-yl)propan-2-amine
CID 63197163
3-[(5-nitroquinolin-6-yl)oxymethyl]pentan-3-amine
CID 64571925
5,6-dinitroquinoline
CID 119087514
ethyl 2-(3-bromo-4-fluoro-2-nitrophenyl)acetate
CID 134632868
2-methyl-1-(5-nitroquinolin-6-yl)oxybutan-2-amine
CID 64571499
6-iodo-5-nitroquinoline
CID 119093453
2-[methyl-(5-nitroquinolin-6-yl)amino]acetic acid
CID 43809826
ethyl 2-(4-bromo-2-fluoro-3-nitrophenyl)acetate
CID 134633251

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-nitroquinolin-6-yl)acetate?
The IUPAC name of ethyl 2-(5-nitroquinolin-6-yl)acetate (CID 53419418) is ethyl 2-(5-nitroquinolin-6-yl)acetate.
What is the SMILES notation for ethyl 2-(5-nitroquinolin-6-yl)acetate?
The canonical SMILES for ethyl 2-(5-nitroquinolin-6-yl)acetate is CCOC(=O)Cc1ccc2ncccc2c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(5-nitroquinolin-6-yl)acetate?
The InChIKey is HUTUAXXXLBUISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-2-19-12(16)8-9-5-6-11-10(4-3-7-14-11)13(9)15(17)18/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-(5-nitroquinolin-6-yl)acetate?
ethyl 2-(5-nitroquinolin-6-yl)acetate has a molecular weight of 260.25 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-nitroquinolin-6-yl)acetate is sourced from PubChem (CID 53419418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).