2-bromo-N-pyridin-1-ium-1-ylbenzamide

C12H10BrN2O+ — CID 125475373

IUPAC2-bromo-N-pyridin-1-ium-1-ylbenzamide
SMILESO=C(N[n+]1ccccc1)c1ccccc1Br
InChIInChI=1S/C12H9BrN2O/c13-11-7-3-2-6-10(11)12(16)14-15-8-4-1-5-9-15/h1-9H/p+1
InChIKeyCAAUMBNQMBKYSE-UHFFFAOYSA-O
MW278.13 g/mol
LogP2.12
Rot. Bonds2

About 2-bromo-N-pyridin-1-ium-1-ylbenzamide

2-bromo-N-pyridin-1-ium-1-ylbenzamide (PubChem CID 125475373) has the molecular formula C12H10BrN2O+ and a molecular weight of 278.13 g/mol. Its IUPAC name is 2-bromo-N-pyridin-1-ium-1-ylbenzamide.

Molecular Properties

Compound Name2-bromo-N-pyridin-1-ium-1-ylbenzamide
PubChem CID125475373
Molecular FormulaC12H10BrN2O+
Molecular Weight278.13 g/mol
Exact Mass277.00
IUPAC Name2-bromo-N-pyridin-1-ium-1-ylbenzamide
SMILESO=C(N[n+]1ccccc1)c1ccccc1Br
InChIInChI=1S/C12H9BrN2O/c13-11-7-3-2-6-10(11)12(16)14-15-8-4-1-5-9-15/h1-9H/p+1
InChIKeyCAAUMBNQMBKYSE-UHFFFAOYSA-O
XLogP2.12
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.13
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-pyridin-1-ium-1-ylbenzamide?
The IUPAC name of 2-bromo-N-pyridin-1-ium-1-ylbenzamide (CID 125475373) is 2-bromo-N-pyridin-1-ium-1-ylbenzamide.
What is the SMILES notation for 2-bromo-N-pyridin-1-ium-1-ylbenzamide?
The canonical SMILES for 2-bromo-N-pyridin-1-ium-1-ylbenzamide is O=C(N[n+]1ccccc1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-pyridin-1-ium-1-ylbenzamide?
The InChIKey is CAAUMBNQMBKYSE-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H9BrN2O/c13-11-7-3-2-6-10(11)12(16)14-15-8-4-1-5-9-15/h1-9H/p+1.
What are the key properties of 2-bromo-N-pyridin-1-ium-1-ylbenzamide?
2-bromo-N-pyridin-1-ium-1-ylbenzamide has a molecular weight of 278.13 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-pyridin-1-ium-1-ylbenzamide is sourced from PubChem (CID 125475373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).