N-(4-bromo-2-pyridinyl)-2,5-difluoro-3-nitrobenzamide

C12H6BrF2N3O3 — CID 107122453

IUPACN-(4-bromo-2-pyridinyl)-2,5-difluoro-3-nitrobenzamide
SMILESO=C(Nc1cc(Br)ccn1)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H6BrF2N3O3/c13-6-1-2-16-10(3-6)17-12(19)8-4-7(14)5-9(11(8)15)18(20)21/h1-5H,(H,16,17,19)
InChIKeyBBHDUIILKBHUHM-UHFFFAOYSA-N
MW358.10 g/mol
LogP3.28
Rot. Bonds3

About N-(4-bromo-2-pyridinyl)-2,5-difluoro-3-nitrobenzamide

N-(4-bromo-2-pyridinyl)-2,5-difluoro-3-nitrobenzamide (PubChem CID 107122453) has the molecular formula C12H6BrF2N3O3 and a molecular weight of 358.10 g/mol. Its IUPAC name is N-(4-bromo-2-pyridinyl)-2,5-difluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-bromo-2-pyridinyl)-2,5-difluoro-3-nitrobenzamide
PubChem CID107122453
Molecular FormulaC12H6BrF2N3O3
Molecular Weight358.10 g/mol
Exact Mass356.96
IUPAC NameN-(4-bromo-2-pyridinyl)-2,5-difluoro-3-nitrobenzamide
SMILESO=C(Nc1cc(Br)ccn1)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H6BrF2N3O3/c13-6-1-2-16-10(3-6)17-12(19)8-4-7(14)5-9(11(8)15)18(20)21/h1-5H,(H,16,17,19)
InChIKeyBBHDUIILKBHUHM-UHFFFAOYSA-N
XLogP3.28
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.10
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromophenyl)-2,5-difluoro-3-nitrobenzamide
CID 107121691
N-(5-chloropyrazin-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107595745
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
2,5-difluoro-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 107121654
N-(6-chloropyrazin-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107123861
2,5-difluoro-N-(3-fluoro-4-pyridinyl)-3-nitrobenzamide
CID 107594868
N-(4-bromo-2-pyridinyl)-4-nitrobenzamide
CID 102674414
2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzamide
CID 107122204
N-(4-bromo-2-pyridinyl)-2-fluoro-3-(trifluoromethyl)benzamide
CID 102674046
2-amino-5-fluoro-3-nitro-N-pyridazin-3-ylbenzamide
CID 107123407
N-(4-bromo-2-pyridinyl)-3-fluorobenzamide
CID 3011458
N-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107122528

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-pyridinyl)-2,5-difluoro-3-nitrobenzamide?
The IUPAC name of N-(4-bromo-2-pyridinyl)-2,5-difluoro-3-nitrobenzamide (CID 107122453) is N-(4-bromo-2-pyridinyl)-2,5-difluoro-3-nitrobenzamide.
What is the SMILES notation for N-(4-bromo-2-pyridinyl)-2,5-difluoro-3-nitrobenzamide?
The canonical SMILES for N-(4-bromo-2-pyridinyl)-2,5-difluoro-3-nitrobenzamide is O=C(Nc1cc(Br)ccn1)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of N-(4-bromo-2-pyridinyl)-2,5-difluoro-3-nitrobenzamide?
The InChIKey is BBHDUIILKBHUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF2N3O3/c13-6-1-2-16-10(3-6)17-12(19)8-4-7(14)5-9(11(8)15)18(20)21/h1-5H,(H,16,17,19).
What are the key properties of N-(4-bromo-2-pyridinyl)-2,5-difluoro-3-nitrobenzamide?
N-(4-bromo-2-pyridinyl)-2,5-difluoro-3-nitrobenzamide has a molecular weight of 358.10 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-pyridinyl)-2,5-difluoro-3-nitrobenzamide is sourced from PubChem (CID 107122453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).