(4-bromophenyl) pyridine-3-carboxylate

C12H8BrNO2 — CID 5183714

IUPAC(4-bromophenyl) pyridine-3-carboxylate
SMILESO=C(Oc1ccc(Br)cc1)c1cccnc1
InChIInChI=1S/C12H8BrNO2/c13-10-3-5-11(6-4-10)16-12(15)9-2-1-7-14-8-9/h1-8H
InChIKeyIGDIXDDHLZTNIY-UHFFFAOYSA-N
MW278.11 g/mol
LogP3.06
Rot. Bonds2

About (4-bromophenyl) pyridine-3-carboxylate

(4-bromophenyl) pyridine-3-carboxylate (PubChem CID 5183714) has the molecular formula C12H8BrNO2 and a molecular weight of 278.11 g/mol. Its IUPAC name is (4-bromophenyl) pyridine-3-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl) pyridine-3-carboxylate
PubChem CID5183714
Molecular FormulaC12H8BrNO2
Molecular Weight278.11 g/mol
Exact Mass276.97
IUPAC Name(4-bromophenyl) pyridine-3-carboxylate
SMILESO=C(Oc1ccc(Br)cc1)c1cccnc1
InChIInChI=1S/C12H8BrNO2/c13-10-3-5-11(6-4-10)16-12(15)9-2-1-7-14-8-9/h1-8H
InChIKeyIGDIXDDHLZTNIY-UHFFFAOYSA-N
XLogP3.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) pyridine-3-carboxylate?
The IUPAC name of (4-bromophenyl) pyridine-3-carboxylate (CID 5183714) is (4-bromophenyl) pyridine-3-carboxylate.
What is the SMILES notation for (4-bromophenyl) pyridine-3-carboxylate?
The canonical SMILES for (4-bromophenyl) pyridine-3-carboxylate is O=C(Oc1ccc(Br)cc1)c1cccnc1.
What is the InChIKey of (4-bromophenyl) pyridine-3-carboxylate?
The InChIKey is IGDIXDDHLZTNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO2/c13-10-3-5-11(6-4-10)16-12(15)9-2-1-7-14-8-9/h1-8H.
What are the key properties of (4-bromophenyl) pyridine-3-carboxylate?
(4-bromophenyl) pyridine-3-carboxylate has a molecular weight of 278.11 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) pyridine-3-carboxylate is sourced from PubChem (CID 5183714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).