(4-formamidophenyl) 5-bromopyridine-3-carboxylate

C13H9BrN2O3 — CID 2402639

IUPAC(4-formamidophenyl) 5-bromopyridine-3-carboxylate
SMILESO=CNc1ccc(OC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C13H9BrN2O3/c14-10-5-9(6-15-7-10)13(18)19-12-3-1-11(2-4-12)16-8-17/h1-8H,(H,16,17)
InChIKeyMXFBGJHVRBUKAC-UHFFFAOYSA-N
MW321.13 g/mol
LogP2.63
Rot. Bonds4

About (4-formamidophenyl) 5-bromopyridine-3-carboxylate

(4-formamidophenyl) 5-bromopyridine-3-carboxylate (PubChem CID 2402639) has the molecular formula C13H9BrN2O3 and a molecular weight of 321.13 g/mol. Its IUPAC name is (4-formamidophenyl) 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name(4-formamidophenyl) 5-bromopyridine-3-carboxylate
PubChem CID2402639
Molecular FormulaC13H9BrN2O3
Molecular Weight321.13 g/mol
Exact Mass319.98
IUPAC Name(4-formamidophenyl) 5-bromopyridine-3-carboxylate
SMILESO=CNc1ccc(OC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C13H9BrN2O3/c14-10-5-9(6-15-7-10)13(18)19-12-3-1-11(2-4-12)16-8-17/h1-8H,(H,16,17)
InChIKeyMXFBGJHVRBUKAC-UHFFFAOYSA-N
XLogP2.63
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-formamidophenyl) 5-bromopyridine-3-carboxylate?
The IUPAC name of (4-formamidophenyl) 5-bromopyridine-3-carboxylate (CID 2402639) is (4-formamidophenyl) 5-bromopyridine-3-carboxylate.
What is the SMILES notation for (4-formamidophenyl) 5-bromopyridine-3-carboxylate?
The canonical SMILES for (4-formamidophenyl) 5-bromopyridine-3-carboxylate is O=CNc1ccc(OC(=O)c2cncc(Br)c2)cc1.
What is the InChIKey of (4-formamidophenyl) 5-bromopyridine-3-carboxylate?
The InChIKey is MXFBGJHVRBUKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O3/c14-10-5-9(6-15-7-10)13(18)19-12-3-1-11(2-4-12)16-8-17/h1-8H,(H,16,17).
What are the key properties of (4-formamidophenyl) 5-bromopyridine-3-carboxylate?
(4-formamidophenyl) 5-bromopyridine-3-carboxylate has a molecular weight of 321.13 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formamidophenyl) 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 2402639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).