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

C12H6BrF2N3O3 — CID 104705397

IUPACN-(2-bromo-3-pyridinyl)-2,5-difluoro-4-nitrobenzamide
SMILESO=C(Nc1cccnc1Br)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H6BrF2N3O3/c13-11-9(2-1-3-16-11)17-12(19)6-4-8(15)10(18(20)21)5-7(6)14/h1-5H,(H,17,19)
InChIKeyQOHOWHSKDUMABC-UHFFFAOYSA-N
MW358.10 g/mol
LogP3.28
Rot. Bonds3

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

N-(2-bromo-3-pyridinyl)-2,5-difluoro-4-nitrobenzamide (PubChem CID 104705397) has the molecular formula C12H6BrF2N3O3 and a molecular weight of 358.10 g/mol. Its IUPAC name is N-(2-bromo-3-pyridinyl)-2,5-difluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-bromo-3-pyridinyl)-2,5-difluoro-4-nitrobenzamide
PubChem CID104705397
Molecular FormulaC12H6BrF2N3O3
Molecular Weight358.10 g/mol
Exact Mass356.96
IUPAC NameN-(2-bromo-3-pyridinyl)-2,5-difluoro-4-nitrobenzamide
SMILESO=C(Nc1cccnc1Br)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H6BrF2N3O3/c13-11-9(2-1-3-16-11)17-12(19)6-4-8(15)10(18(20)21)5-7(6)14/h1-5H,(H,17,19)
InChIKeyQOHOWHSKDUMABC-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-3-pyridinyl)-2-fluoro-4-nitrobenzamide
CID 103819257
2,5-difluoro-N-(1,5-naphthyridin-4-yl)-4-nitrobenzamide
CID 166230707
2,5-difluoro-4-nitro-N-pyridin-4-ylbenzamide
CID 115736086
N-(2-bromo-3-pyridinyl)-4-methyl-3-nitrobenzamide
CID 103819140
2-amino-N-(2-bromo-3-pyridinyl)-5-fluorobenzamide
CID 114051392
N-(1,3-dimethylpyrazol-4-yl)-2,5-difluoro-4-nitrobenzamide
CID 104705201
2,5-difluoro-N-(6-methyl-3-pyridinyl)-4-nitrobenzamide
CID 104699464
2-bromo-N-(3-bromo-4-nitrophenyl)pyridine-3-carboxamide
CID 103931944
2,5-difluoro-4-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 115736037
2,5-difluoro-N-(4-fluorophenyl)-4-nitrobenzamide
CID 115736092
2,5-difluoro-N-(3-fluorophenyl)-4-nitrobenzamide
CID 115736115
2,5-difluoro-N-(4-hydroxyphenyl)-4-nitrobenzamide
CID 115751900

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-pyridinyl)-2,5-difluoro-4-nitrobenzamide?
The IUPAC name of N-(2-bromo-3-pyridinyl)-2,5-difluoro-4-nitrobenzamide (CID 104705397) is N-(2-bromo-3-pyridinyl)-2,5-difluoro-4-nitrobenzamide.
What is the SMILES notation for N-(2-bromo-3-pyridinyl)-2,5-difluoro-4-nitrobenzamide?
The canonical SMILES for N-(2-bromo-3-pyridinyl)-2,5-difluoro-4-nitrobenzamide is O=C(Nc1cccnc1Br)c1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of N-(2-bromo-3-pyridinyl)-2,5-difluoro-4-nitrobenzamide?
The InChIKey is QOHOWHSKDUMABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF2N3O3/c13-11-9(2-1-3-16-11)17-12(19)6-4-8(15)10(18(20)21)5-7(6)14/h1-5H,(H,17,19).
What are the key properties of N-(2-bromo-3-pyridinyl)-2,5-difluoro-4-nitrobenzamide?
N-(2-bromo-3-pyridinyl)-2,5-difluoro-4-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-(2-bromo-3-pyridinyl)-2,5-difluoro-4-nitrobenzamide is sourced from PubChem (CID 104705397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).