sodium 3-bromo-N-(2-fluorobenzoyl)pyridine-4-carboximidate

C13H7BrFN2NaO2 — CID 132933317

IUPACsodium 3-bromo-N-(2-fluorobenzoyl)pyridine-4-carboximidate
SMILESO=C(/N=C(\[O-])c1ccncc1Br)c1ccccc1F.[Na+]
InChIInChI=1S/C13H8BrFN2O2.Na/c14-10-7-16-6-5-8(10)12(18)17-13(19)9-3-1-2-4-11(9)15;/h1-7H,(H,17,18,19);/q;+1/p-1
InChIKeyLHDYHRYZWGJSFQ-UHFFFAOYSA-M
MW345.10 g/mol
LogP-1.07
Rot. Bonds2

About sodium 3-bromo-N-(2-fluorobenzoyl)pyridine-4-carboximidate

sodium 3-bromo-N-(2-fluorobenzoyl)pyridine-4-carboximidate (PubChem CID 132933317) has the molecular formula C13H7BrFN2NaO2 and a molecular weight of 345.10 g/mol. Its IUPAC name is sodium 3-bromo-N-(2-fluorobenzoyl)pyridine-4-carboximidate.

Molecular Properties

Compound Namesodium 3-bromo-N-(2-fluorobenzoyl)pyridine-4-carboximidate
PubChem CID132933317
Molecular FormulaC13H7BrFN2NaO2
Molecular Weight345.10 g/mol
Exact Mass343.96
IUPAC Namesodium 3-bromo-N-(2-fluorobenzoyl)pyridine-4-carboximidate
SMILESO=C(/N=C(\[O-])c1ccncc1Br)c1ccccc1F.[Na+]
InChIInChI=1S/C13H8BrFN2O2.Na/c14-10-7-16-6-5-8(10)12(18)17-13(19)9-3-1-2-4-11(9)15;/h1-7H,(H,17,18,19);/q;+1/p-1
InChIKeyLHDYHRYZWGJSFQ-UHFFFAOYSA-M
XLogP-1.07
TPSA65.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.10
LogP ≤ 5-1.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(2-fluorobenzoyl)pyridine-4-carboxamide
CID 132933318
(3-bromo-4-pyridinyl)-phenylmethanone
CID 102419732
2-bromo-3-fluoro-N-(3-fluoro-4-pyridinyl)benzamide
CID 107595178
3-bromopyridine-4-carboxamide;hydrochloride
CID 169006653
N-[(2-bromophenyl)methyl]-3-fluoropyridine-4-carboxamide
CID 64949510
2-amino-N-(3-fluoro-4-pyridinyl)benzamide
CID 107594598
lithium 2-fluorobenzoate
CID 19205780
(3-bromoquinolin-2-yl)-(3-fluoro-4-pyridinyl)methanone
CID 104737946
3-[(2-bromo-6-fluorobenzoyl)amino]pyridine-4-carboxylic acid
CID 114558544
3-(2-fluorophenyl)pyridine-4-carboxylic acid
CID 46313119
2-fluoro-N-[(1S)-1-pyridin-4-ylethyl]benzamide
CID 40585288
1-(3-bromo-4-pyridinyl)-2-methylprop-2-en-1-one
CID 131048944

Frequently Asked Questions

What is the IUPAC name of sodium 3-bromo-N-(2-fluorobenzoyl)pyridine-4-carboximidate?
The IUPAC name of sodium 3-bromo-N-(2-fluorobenzoyl)pyridine-4-carboximidate (CID 132933317) is sodium 3-bromo-N-(2-fluorobenzoyl)pyridine-4-carboximidate.
What is the SMILES notation for sodium 3-bromo-N-(2-fluorobenzoyl)pyridine-4-carboximidate?
The canonical SMILES for sodium 3-bromo-N-(2-fluorobenzoyl)pyridine-4-carboximidate is O=C(/N=C(\[O-])c1ccncc1Br)c1ccccc1F.[Na+].
What is the InChIKey of sodium 3-bromo-N-(2-fluorobenzoyl)pyridine-4-carboximidate?
The InChIKey is LHDYHRYZWGJSFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H8BrFN2O2.Na/c14-10-7-16-6-5-8(10)12(18)17-13(19)9-3-1-2-4-11(9)15;/h1-7H,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 3-bromo-N-(2-fluorobenzoyl)pyridine-4-carboximidate?
sodium 3-bromo-N-(2-fluorobenzoyl)pyridine-4-carboximidate has a molecular weight of 345.10 g/mol, XLogP of -1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-bromo-N-(2-fluorobenzoyl)pyridine-4-carboximidate is sourced from PubChem (CID 132933317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).