ethyl 6-amino-3-bromo-2,4-dimethylbenzoate

C11H14BrNO2 — CID 107575684

IUPACethyl 6-amino-3-bromo-2,4-dimethylbenzoate
SMILESCCOC(=O)c1c(N)cc(C)c(Br)c1C
InChIInChI=1S/C11H14BrNO2/c1-4-15-11(14)9-7(3)10(12)6(2)5-8(9)13/h5H,4,13H2,1-3H3
InChIKeyFBDJZUVRICABPJ-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.82
Rot. Bonds2

About ethyl 6-amino-3-bromo-2,4-dimethylbenzoate

ethyl 6-amino-3-bromo-2,4-dimethylbenzoate (PubChem CID 107575684) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is ethyl 6-amino-3-bromo-2,4-dimethylbenzoate.

Molecular Properties

Compound Nameethyl 6-amino-3-bromo-2,4-dimethylbenzoate
PubChem CID107575684
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Nameethyl 6-amino-3-bromo-2,4-dimethylbenzoate
SMILESCCOC(=O)c1c(N)cc(C)c(Br)c1C
InChIInChI=1S/C11H14BrNO2/c1-4-15-11(14)9-7(3)10(12)6(2)5-8(9)13/h5H,4,13H2,1-3H3
InChIKeyFBDJZUVRICABPJ-UHFFFAOYSA-N
XLogP2.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-amino-2-iodo-3,4-dimethylbenzoate
CID 59883392
ethyl 6-amino-2-bromo-3-methylbenzoate
CID 131699648
ethyl 4,5-diamino-2-methylbenzoate
CID 171024820
ethyl 2,6-dibromo-3-methylbenzoate
CID 131699651
ethyl 2-amino-6-bromo-4-nitrobenzoate
CID 171020802
ethyl 4-amino-2-bromo-3-methylbenzoate
CID 171020944
ethyl 2,3-dibromo-4,6-difluorobenzoate
CID 134631805
ethyl 2,3,6-trimethylbenzoate
CID 13126297
ethyl 2,6-dibromo-4-chlorobenzoate
CID 171033804
ethyl 4-amino-2,3,5,6-tetramethylbenzoate
CID 154639052
ethyl 6-amino-2,4-difluoro-3-methylsulfonylbenzoate
CID 63010942
ethyl 2,6-dimethylbenzoate
CID 520807

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-3-bromo-2,4-dimethylbenzoate?
The IUPAC name of ethyl 6-amino-3-bromo-2,4-dimethylbenzoate (CID 107575684) is ethyl 6-amino-3-bromo-2,4-dimethylbenzoate.
What is the SMILES notation for ethyl 6-amino-3-bromo-2,4-dimethylbenzoate?
The canonical SMILES for ethyl 6-amino-3-bromo-2,4-dimethylbenzoate is CCOC(=O)c1c(N)cc(C)c(Br)c1C.
What is the InChIKey of ethyl 6-amino-3-bromo-2,4-dimethylbenzoate?
The InChIKey is FBDJZUVRICABPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-4-15-11(14)9-7(3)10(12)6(2)5-8(9)13/h5H,4,13H2,1-3H3.
What are the key properties of ethyl 6-amino-3-bromo-2,4-dimethylbenzoate?
ethyl 6-amino-3-bromo-2,4-dimethylbenzoate has a molecular weight of 272.14 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-3-bromo-2,4-dimethylbenzoate is sourced from PubChem (CID 107575684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).