methyl 5-amino-2-bromopyridine-3-carboxylate

C7H7BrN2O2 — CID 130730146

IUPACmethyl 5-amino-2-bromopyridine-3-carboxylate
SMILESCOC(=O)c1cc(N)cnc1Br
InChIInChI=1S/C7H7BrN2O2/c1-12-7(11)5-2-4(9)3-10-6(5)8/h2-3H,9H2,1H3
InChIKeyQJNOHDXVIAMFAC-UHFFFAOYSA-N
MW231.05 g/mol
LogP1.21
Rot. Bonds1

About methyl 5-amino-2-bromopyridine-3-carboxylate

methyl 5-amino-2-bromopyridine-3-carboxylate (PubChem CID 130730146) has the molecular formula C7H7BrN2O2 and a molecular weight of 231.05 g/mol. Its IUPAC name is methyl 5-amino-2-bromopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-2-bromopyridine-3-carboxylate
PubChem CID130730146
Molecular FormulaC7H7BrN2O2
Molecular Weight231.05 g/mol
Exact Mass229.97
IUPAC Namemethyl 5-amino-2-bromopyridine-3-carboxylate
SMILESCOC(=O)c1cc(N)cnc1Br
InChIInChI=1S/C7H7BrN2O2/c1-12-7(11)5-2-4(9)3-10-6(5)8/h2-3H,9H2,1H3
InChIKeyQJNOHDXVIAMFAC-UHFFFAOYSA-N
XLogP1.21
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.05
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 5-amino-2-bromopyridine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-bromopyridine-3-carboxylate?
The IUPAC name of methyl 5-amino-2-bromopyridine-3-carboxylate (CID 130730146) is methyl 5-amino-2-bromopyridine-3-carboxylate.
What is the SMILES notation for methyl 5-amino-2-bromopyridine-3-carboxylate?
The canonical SMILES for methyl 5-amino-2-bromopyridine-3-carboxylate is COC(=O)c1cc(N)cnc1Br.
What is the InChIKey of methyl 5-amino-2-bromopyridine-3-carboxylate?
The InChIKey is QJNOHDXVIAMFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O2/c1-12-7(11)5-2-4(9)3-10-6(5)8/h2-3H,9H2,1H3.
What are the key properties of methyl 5-amino-2-bromopyridine-3-carboxylate?
methyl 5-amino-2-bromopyridine-3-carboxylate has a molecular weight of 231.05 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-bromopyridine-3-carboxylate is sourced from PubChem (CID 130730146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).