ethyl 3-amino-4-bromo-5-methoxybenzoate

C10H12BrNO3 — CID 171021080

IUPACethyl 3-amino-4-bromo-5-methoxybenzoate
SMILESCCOC(=O)c1cc(N)c(Br)c(OC)c1
InChIInChI=1S/C10H12BrNO3/c1-3-15-10(13)6-4-7(12)9(11)8(5-6)14-2/h4-5H,3,12H2,1-2H3
InChIKeyVFPQRYVGUXZYPW-UHFFFAOYSA-N
MW274.11 g/mol
LogP2.22
Rot. Bonds3

About ethyl 3-amino-4-bromo-5-methoxybenzoate

ethyl 3-amino-4-bromo-5-methoxybenzoate (PubChem CID 171021080) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is ethyl 3-amino-4-bromo-5-methoxybenzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-bromo-5-methoxybenzoate
PubChem CID171021080
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Nameethyl 3-amino-4-bromo-5-methoxybenzoate
SMILESCCOC(=O)c1cc(N)c(Br)c(OC)c1
InChIInChI=1S/C10H12BrNO3/c1-3-15-10(13)6-4-7(12)9(11)8(5-6)14-2/h4-5H,3,12H2,1-2H3
InChIKeyVFPQRYVGUXZYPW-UHFFFAOYSA-N
XLogP2.22
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
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 4-bromo-3,5-dihydroxybenzoate
CID 57419684
ethyl 7-bromo-4-methoxynaphthalene-2-carboxylate
CID 90202516
1-O-ethyl 4-O-methyl 2,6-dimethoxybenzene-1,4-dicarboxylate
CID 11402920
ethyl 4-bromo-3-methyl-5-propoxybenzoate
CID 134593928
methyl 3-amino-5-methoxy-4-methylbenzoate
CID 14760985
ethyl 4-bromo-3-chloro-5-(difluoromethoxy)benzoate
CID 171006694
ethyl 3-amino-8-methoxyquinoline-6-carboxylate
CID 156872720
ethyl 3-cyano-4-hydroxy-5-methoxybenzoate
CID 134644106
ethyl 3-amino-4,5-difluorobenzoate
CID 130981577
ethyl 3-bromo-5-hydroxybenzoate
CID 11708561
ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate
CID 171595459
(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 7311951

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-bromo-5-methoxybenzoate?
The IUPAC name of ethyl 3-amino-4-bromo-5-methoxybenzoate (CID 171021080) is ethyl 3-amino-4-bromo-5-methoxybenzoate.
What is the SMILES notation for ethyl 3-amino-4-bromo-5-methoxybenzoate?
The canonical SMILES for ethyl 3-amino-4-bromo-5-methoxybenzoate is CCOC(=O)c1cc(N)c(Br)c(OC)c1.
What is the InChIKey of ethyl 3-amino-4-bromo-5-methoxybenzoate?
The InChIKey is VFPQRYVGUXZYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-3-15-10(13)6-4-7(12)9(11)8(5-6)14-2/h4-5H,3,12H2,1-2H3.
What are the key properties of ethyl 3-amino-4-bromo-5-methoxybenzoate?
ethyl 3-amino-4-bromo-5-methoxybenzoate has a molecular weight of 274.11 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-bromo-5-methoxybenzoate is sourced from PubChem (CID 171021080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).