ethyl 2-(8-amino-3-bromoquinolin-4-yl)acetate

C13H13BrN2O2 — CID 19592758

IUPACethyl 2-(8-amino-3-bromoquinolin-4-yl)acetate
SMILESCCOC(=O)Cc1c(Br)cnc2c(N)cccc12
InChIInChI=1S/C13H13BrN2O2/c1-2-18-12(17)6-9-8-4-3-5-11(15)13(8)16-7-10(9)14/h3-5,7H,2,6,15H2,1H3
InChIKeyDDEDOOQQOVIOCZ-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.69
Rot. Bonds3

About ethyl 2-(8-amino-3-bromoquinolin-4-yl)acetate

ethyl 2-(8-amino-3-bromoquinolin-4-yl)acetate (PubChem CID 19592758) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is ethyl 2-(8-amino-3-bromoquinolin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(8-amino-3-bromoquinolin-4-yl)acetate
PubChem CID19592758
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Nameethyl 2-(8-amino-3-bromoquinolin-4-yl)acetate
SMILESCCOC(=O)Cc1c(Br)cnc2c(N)cccc12
InChIInChI=1S/C13H13BrN2O2/c1-2-18-12(17)6-9-8-4-3-5-11(15)13(8)16-7-10(9)14/h3-5,7H,2,6,15H2,1H3
InChIKeyDDEDOOQQOVIOCZ-UHFFFAOYSA-N
XLogP2.69
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-bromo-8-nitroquinolin-4-yl)acetate
CID 19592526
ethyl 2-(8-bromo-4-phenylquinolin-3-yl)acetate
CID 123747455
ethyl 2-(6-amino-2,3-dibromophenyl)acetate
CID 171010935
ethyl 2-(2-bromo-6-methylphenyl)acetate
CID 134615175
ethyl 2-[5-amino-3-bromo-2-(difluoromethyl)-4-pyridinyl]acetate
CID 134669258
ethyl 2-[3-(8-amino-3-methylquinolin-4-yl)-2-oxoimidazolidin-1-yl]acetate
CID 139782512
ethyl 2-[5-bromo-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 134685359
ethyl 2-[5-bromo-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetate
CID 134683897
ethyl 2-(5-amino-2-bromo-4-pyridinyl)acetate
CID 133098456
ethyl 2-(2-amino-3-bromo-6-chlorophenyl)acetate
CID 171017066
ethyl 2-[5-bromo-4-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate
CID 134676313
ethyl 2-[6-amino-3-bromo-2-(trifluoromethoxy)phenyl]acetate
CID 134633676

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(8-amino-3-bromoquinolin-4-yl)acetate?
The IUPAC name of ethyl 2-(8-amino-3-bromoquinolin-4-yl)acetate (CID 19592758) is ethyl 2-(8-amino-3-bromoquinolin-4-yl)acetate.
What is the SMILES notation for ethyl 2-(8-amino-3-bromoquinolin-4-yl)acetate?
The canonical SMILES for ethyl 2-(8-amino-3-bromoquinolin-4-yl)acetate is CCOC(=O)Cc1c(Br)cnc2c(N)cccc12.
What is the InChIKey of ethyl 2-(8-amino-3-bromoquinolin-4-yl)acetate?
The InChIKey is DDEDOOQQOVIOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-2-18-12(17)6-9-8-4-3-5-11(15)13(8)16-7-10(9)14/h3-5,7H,2,6,15H2,1H3.
What are the key properties of ethyl 2-(8-amino-3-bromoquinolin-4-yl)acetate?
ethyl 2-(8-amino-3-bromoquinolin-4-yl)acetate has a molecular weight of 309.16 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(8-amino-3-bromoquinolin-4-yl)acetate is sourced from PubChem (CID 19592758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).