methyl 5-[1-(4-bromo-2-cyanoanilino)ethyl]furan-2-carboxylate

C15H13BrN2O3 — CID 103261890

IUPACmethyl 5-[1-(4-bromo-2-cyanoanilino)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Nc2ccc(Br)cc2C#N)o1
InChIInChI=1S/C15H13BrN2O3/c1-9(13-5-6-14(21-13)15(19)20-2)18-12-4-3-11(16)7-10(12)8-17/h3-7,9,18H,1-2H3
InChIKeyBPJBQJPQNSVAEH-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.87
Rot. Bonds4

About methyl 5-[1-(4-bromo-2-cyanoanilino)ethyl]furan-2-carboxylate

methyl 5-[1-(4-bromo-2-cyanoanilino)ethyl]furan-2-carboxylate (PubChem CID 103261890) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is methyl 5-[1-(4-bromo-2-cyanoanilino)ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(4-bromo-2-cyanoanilino)ethyl]furan-2-carboxylate
PubChem CID103261890
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Namemethyl 5-[1-(4-bromo-2-cyanoanilino)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Nc2ccc(Br)cc2C#N)o1
InChIInChI=1S/C15H13BrN2O3/c1-9(13-5-6-14(21-13)15(19)20-2)18-12-4-3-11(16)7-10(12)8-17/h3-7,9,18H,1-2H3
InChIKeyBPJBQJPQNSVAEH-UHFFFAOYSA-N
XLogP3.87
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[1-(4-bromo-2-cyanoanilino)ethyl]furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[1-(2-bromo-4-fluoroanilino)ethyl]furan-2-carboxylate
CID 103236382
methyl 5-[1-(2-bromo-5-fluoroanilino)ethyl]furan-2-carboxylate
CID 107636665
methyl 5-[1-(2,4-dichloroanilino)ethyl]furan-2-carboxylate
CID 103232280
2-(4-bromo-2-cyanoanilino)propanoic acid
CID 82708154
methyl 5-[1-(3-bromo-2-methylanilino)ethyl]furan-2-carboxylate
CID 107636489
methyl 5-[1-(4-methoxy-2-methylanilino)ethyl]furan-2-carboxylate
CID 103249389
methyl 5-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]furan-2-carboxylate
CID 107592927
methyl 5-[1-(2,6-dibromo-4-methylanilino)ethyl]furan-2-carboxylate
CID 103236832
5-bromo-2-[1-(3,5-dihydroxyphenyl)ethylamino]benzonitrile
CID 107707024
2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid
CID 114890227
5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile
CID 133407162
5-bromo-2-[1-(4-propylphenyl)ethylamino]benzonitrile
CID 82693493

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(4-bromo-2-cyanoanilino)ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(4-bromo-2-cyanoanilino)ethyl]furan-2-carboxylate (CID 103261890) is methyl 5-[1-(4-bromo-2-cyanoanilino)ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(4-bromo-2-cyanoanilino)ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(4-bromo-2-cyanoanilino)ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)Nc2ccc(Br)cc2C#N)o1.
What is the InChIKey of methyl 5-[1-(4-bromo-2-cyanoanilino)ethyl]furan-2-carboxylate?
The InChIKey is BPJBQJPQNSVAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c1-9(13-5-6-14(21-13)15(19)20-2)18-12-4-3-11(16)7-10(12)8-17/h3-7,9,18H,1-2H3.
What are the key properties of methyl 5-[1-(4-bromo-2-cyanoanilino)ethyl]furan-2-carboxylate?
methyl 5-[1-(4-bromo-2-cyanoanilino)ethyl]furan-2-carboxylate has a molecular weight of 349.18 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(4-bromo-2-cyanoanilino)ethyl]furan-2-carboxylate is sourced from PubChem (CID 103261890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).