ethyl 5-amino-2-bromo-4-(methylamino)benzoate

C10H13BrN2O2 — CID 156537860

IUPACethyl 5-amino-2-bromo-4-(methylamino)benzoate
SMILESCCOC(=O)c1cc(N)c(NC)cc1Br
InChIInChI=1S/C10H13BrN2O2/c1-3-15-10(14)6-4-8(12)9(13-2)5-7(6)11/h4-5,13H,3,12H2,1-2H3
InChIKeyCMVUPIRJYPSXDU-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.25
Rot. Bonds3

About ethyl 5-amino-2-bromo-4-(methylamino)benzoate

ethyl 5-amino-2-bromo-4-(methylamino)benzoate (PubChem CID 156537860) has the molecular formula C10H13BrN2O2 and a molecular weight of 273.13 g/mol. Its IUPAC name is ethyl 5-amino-2-bromo-4-(methylamino)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-bromo-4-(methylamino)benzoate
PubChem CID156537860
Molecular FormulaC10H13BrN2O2
Molecular Weight273.13 g/mol
Exact Mass272.02
IUPAC Nameethyl 5-amino-2-bromo-4-(methylamino)benzoate
SMILESCCOC(=O)c1cc(N)c(NC)cc1Br
InChIInChI=1S/C10H13BrN2O2/c1-3-15-10(14)6-4-8(12)9(13-2)5-7(6)11/h4-5,13H,3,12H2,1-2H3
InChIKeyCMVUPIRJYPSXDU-UHFFFAOYSA-N
XLogP2.25
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-amino-2-bromo-4-(methylamino)benzoate 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

ethyl 5-amino-2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(methylamino)benzoate
CID 67978085
ethyl 2,5-dibromo-4-propanoylbenzoate
CID 142541176
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
diethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate
CID 19800643
ethyl 2,5-dibromo-4-fluorobenzoate
CID 79016537
ethyl 4,5-diamino-2-methylbenzoate
CID 171024820
ethyl 2-bromo-4-fluoro-5-hydroxybenzoate
CID 131016117
ethyl 4-amino-5-bromo-2-chlorobenzoate
CID 171016700
ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 20627001
ethyl 2-bromo-5-ethylbenzoate
CID 91882232
ethyl 6-chloro-3-(methylamino)pyridazine-4-carboxylate
CID 77231539
ethyl 2-bromo-4-methoxybenzoate
CID 46311272

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-bromo-4-(methylamino)benzoate?
The IUPAC name of ethyl 5-amino-2-bromo-4-(methylamino)benzoate (CID 156537860) is ethyl 5-amino-2-bromo-4-(methylamino)benzoate.
What is the SMILES notation for ethyl 5-amino-2-bromo-4-(methylamino)benzoate?
The canonical SMILES for ethyl 5-amino-2-bromo-4-(methylamino)benzoate is CCOC(=O)c1cc(N)c(NC)cc1Br.
What is the InChIKey of ethyl 5-amino-2-bromo-4-(methylamino)benzoate?
The InChIKey is CMVUPIRJYPSXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2/c1-3-15-10(14)6-4-8(12)9(13-2)5-7(6)11/h4-5,13H,3,12H2,1-2H3.
What are the key properties of ethyl 5-amino-2-bromo-4-(methylamino)benzoate?
ethyl 5-amino-2-bromo-4-(methylamino)benzoate has a molecular weight of 273.13 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-bromo-4-(methylamino)benzoate is sourced from PubChem (CID 156537860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).