methyl 3-amino-6-bromopyridine-2-carboxylate

C7H7BrN2O2 — CID 45480453

IUPACmethyl 3-amino-6-bromopyridine-2-carboxylate
SMILESCOC(=O)c1nc(Br)ccc1N
InChIInChI=1S/C7H7BrN2O2/c1-12-7(11)6-4(9)2-3-5(8)10-6/h2-3H,9H2,1H3
InChIKeyFETASVOVQOWEBL-UHFFFAOYSA-N
MW231.05 g/mol
LogP1.21
Rot. Bonds1

About methyl 3-amino-6-bromopyridine-2-carboxylate

methyl 3-amino-6-bromopyridine-2-carboxylate (PubChem CID 45480453) has the molecular formula C7H7BrN2O2 and a molecular weight of 231.05 g/mol. Its IUPAC name is methyl 3-amino-6-bromopyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-bromopyridine-2-carboxylate
PubChem CID45480453
Molecular FormulaC7H7BrN2O2
Molecular Weight231.05 g/mol
Exact Mass229.97
IUPAC Namemethyl 3-amino-6-bromopyridine-2-carboxylate
SMILESCOC(=O)c1nc(Br)ccc1N
InChIInChI=1S/C7H7BrN2O2/c1-12-7(11)6-4(9)2-3-5(8)10-6/h2-3H,9H2,1H3
InChIKeyFETASVOVQOWEBL-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-bromopyridine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-bromopyridine-2-carboxylate (CID 45480453) is methyl 3-amino-6-bromopyridine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-bromopyridine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-bromopyridine-2-carboxylate is COC(=O)c1nc(Br)ccc1N.
What is the InChIKey of methyl 3-amino-6-bromopyridine-2-carboxylate?
The InChIKey is FETASVOVQOWEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O2/c1-12-7(11)6-4(9)2-3-5(8)10-6/h2-3H,9H2,1H3.
What are the key properties of methyl 3-amino-6-bromopyridine-2-carboxylate?
methyl 3-amino-6-bromopyridine-2-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 3-amino-6-bromopyridine-2-carboxylate is sourced from PubChem (CID 45480453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).