ethyl 2-amino-4-bromo-5-cyano-3-fluorobenzoate

C10H8BrFN2O2 — CID 170001741

IUPACethyl 2-amino-4-bromo-5-cyano-3-fluorobenzoate
SMILESCCOC(=O)c1cc(C#N)c(Br)c(F)c1N
InChIInChI=1S/C10H8BrFN2O2/c1-2-16-10(15)6-3-5(4-13)7(11)8(12)9(6)14/h3H,2,14H2,1H3
InChIKeyJWUMYQWBCVHBPE-UHFFFAOYSA-N
MW287.09 g/mol
LogP2.22
Rot. Bonds2

About ethyl 2-amino-4-bromo-5-cyano-3-fluorobenzoate

ethyl 2-amino-4-bromo-5-cyano-3-fluorobenzoate (PubChem CID 170001741) has the molecular formula C10H8BrFN2O2 and a molecular weight of 287.09 g/mol. Its IUPAC name is ethyl 2-amino-4-bromo-5-cyano-3-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-amino-4-bromo-5-cyano-3-fluorobenzoate
PubChem CID170001741
Molecular FormulaC10H8BrFN2O2
Molecular Weight287.09 g/mol
Exact Mass285.98
IUPAC Nameethyl 2-amino-4-bromo-5-cyano-3-fluorobenzoate
SMILESCCOC(=O)c1cc(C#N)c(Br)c(F)c1N
InChIInChI=1S/C10H8BrFN2O2/c1-2-16-10(15)6-3-5(4-13)7(11)8(12)9(6)14/h3H,2,14H2,1H3
InChIKeyJWUMYQWBCVHBPE-UHFFFAOYSA-N
XLogP2.22
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.09
LogP ≤ 52.22
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-bromo-5-cyano-4-fluorobenzoate
CID 121227696
ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate
CID 2775029
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
ethyl 3-bromo-4-cyano-2-ethylbenzoate
CID 134650254
ethyl 5-cyano-2-fluoro-4-sulfanylbenzoate
CID 134645254
ethyl 2-chloro-5-cyano-4-fluorobenzoate
CID 134650896
ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440
ethyl 2-cyano-4-fluoro-5-methylbenzoate
CID 172648981
ethyl 4-bromo-3-cyano-5-ethylbenzoate
CID 134650263
ethyl 4-bromo-5-cyano-2-(hydroxymethyl)benzoate
CID 134650598
ethyl 2-bromo-4-cyano-5-ethylbenzoate
CID 134650283
ethyl 4-cyano-6-fluoropyridine-3-carboxylate
CID 130863255

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-bromo-5-cyano-3-fluorobenzoate?
The IUPAC name of ethyl 2-amino-4-bromo-5-cyano-3-fluorobenzoate (CID 170001741) is ethyl 2-amino-4-bromo-5-cyano-3-fluorobenzoate.
What is the SMILES notation for ethyl 2-amino-4-bromo-5-cyano-3-fluorobenzoate?
The canonical SMILES for ethyl 2-amino-4-bromo-5-cyano-3-fluorobenzoate is CCOC(=O)c1cc(C#N)c(Br)c(F)c1N.
What is the InChIKey of ethyl 2-amino-4-bromo-5-cyano-3-fluorobenzoate?
The InChIKey is JWUMYQWBCVHBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFN2O2/c1-2-16-10(15)6-3-5(4-13)7(11)8(12)9(6)14/h3H,2,14H2,1H3.
What are the key properties of ethyl 2-amino-4-bromo-5-cyano-3-fluorobenzoate?
ethyl 2-amino-4-bromo-5-cyano-3-fluorobenzoate has a molecular weight of 287.09 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-bromo-5-cyano-3-fluorobenzoate is sourced from PubChem (CID 170001741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).