ethyl 2-(3-bromo-8-nitroquinolin-4-yl)acetate

C13H11BrN2O4 — CID 19592526

IUPACethyl 2-(3-bromo-8-nitroquinolin-4-yl)acetate
SMILESCCOC(=O)Cc1c(Br)cnc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C13H11BrN2O4/c1-2-20-12(17)6-9-8-4-3-5-11(16(18)19)13(8)15-7-10(9)14/h3-5,7H,2,6H2,1H3
InChIKeyLIRYAIQFNWKKGL-UHFFFAOYSA-N
MW339.15 g/mol
LogP3.01
Rot. Bonds4

About ethyl 2-(3-bromo-8-nitroquinolin-4-yl)acetate

ethyl 2-(3-bromo-8-nitroquinolin-4-yl)acetate (PubChem CID 19592526) has the molecular formula C13H11BrN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is ethyl 2-(3-bromo-8-nitroquinolin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-8-nitroquinolin-4-yl)acetate
PubChem CID19592526
Molecular FormulaC13H11BrN2O4
Molecular Weight339.15 g/mol
Exact Mass337.99
IUPAC Nameethyl 2-(3-bromo-8-nitroquinolin-4-yl)acetate
SMILESCCOC(=O)Cc1c(Br)cnc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C13H11BrN2O4/c1-2-20-12(17)6-9-8-4-3-5-11(16(18)19)13(8)15-7-10(9)14/h3-5,7H,2,6H2,1H3
InChIKeyLIRYAIQFNWKKGL-UHFFFAOYSA-N
XLogP3.01
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 53.01
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

ethyl 2-(8-amino-3-bromoquinolin-4-yl)acetate
CID 19592758
ethyl 2-(2,3-dibromo-6-nitrophenyl)acetate
CID 171006447
ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
CID 171006397
1-bromo-2-nitrobenzene;diethyl propanedioate
CID 174829030
ethyl 2-(2-bromo-3-fluoro-6-nitrophenyl)acetate
CID 134631916
ethyl 2-(4-bromo-6-nitro-3-pyridinyl)acetate
CID 133097965
ethyl 2-(2-bromo-6-nitroanilino)acetate
CID 176550415
ethyl 2-(8-bromo-4-phenylquinolin-3-yl)acetate
CID 123747455
ethyl 2-[2-methyl-5-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134671389
ethyl 2-(3,6-dimethyl-2-nitrophenyl)acetate
CID 134632764
ethyl 2-(2-bromo-6-methylphenyl)acetate
CID 134615175
ethyl 2-(4-bromo-2-fluoro-6-nitrophenyl)acetate
CID 134633256

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-8-nitroquinolin-4-yl)acetate?
The IUPAC name of ethyl 2-(3-bromo-8-nitroquinolin-4-yl)acetate (CID 19592526) is ethyl 2-(3-bromo-8-nitroquinolin-4-yl)acetate.
What is the SMILES notation for ethyl 2-(3-bromo-8-nitroquinolin-4-yl)acetate?
The canonical SMILES for ethyl 2-(3-bromo-8-nitroquinolin-4-yl)acetate is CCOC(=O)Cc1c(Br)cnc2c([N+](=O)[O-])cccc12.
What is the InChIKey of ethyl 2-(3-bromo-8-nitroquinolin-4-yl)acetate?
The InChIKey is LIRYAIQFNWKKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4/c1-2-20-12(17)6-9-8-4-3-5-11(16(18)19)13(8)15-7-10(9)14/h3-5,7H,2,6H2,1H3.
What are the key properties of ethyl 2-(3-bromo-8-nitroquinolin-4-yl)acetate?
ethyl 2-(3-bromo-8-nitroquinolin-4-yl)acetate has a molecular weight of 339.15 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-8-nitroquinolin-4-yl)acetate is sourced from PubChem (CID 19592526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).