N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-fluoropyridine-4-carboxamide

C13H10BrFN4O2 — CID 82697910

IUPACN-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-fluoropyridine-4-carboxamide
SMILESN/C(=N/O)c1cc(Br)ccc1NC(=O)c1ccncc1F
InChIInChI=1S/C13H10BrFN4O2/c14-7-1-2-11(9(5-7)12(16)19-21)18-13(20)8-3-4-17-6-10(8)15/h1-6,21H,(H2,16,19)(H,18,20)
InChIKeyUOPHGTSEPBJYBP-UHFFFAOYSA-N
MW353.15 g/mol
LogP2.33
Rot. Bonds3

About N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-fluoropyridine-4-carboxamide

N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-fluoropyridine-4-carboxamide (PubChem CID 82697910) has the molecular formula C13H10BrFN4O2 and a molecular weight of 353.15 g/mol. Its IUPAC name is N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-fluoropyridine-4-carboxamide
PubChem CID82697910
Molecular FormulaC13H10BrFN4O2
Molecular Weight353.15 g/mol
Exact Mass352.00
IUPAC NameN-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-fluoropyridine-4-carboxamide
SMILESN/C(=N/O)c1cc(Br)ccc1NC(=O)c1ccncc1F
InChIInChI=1S/C13H10BrFN4O2/c14-7-1-2-11(9(5-7)12(16)19-21)18-13(20)8-3-4-17-6-10(8)15/h1-6,21H,(H2,16,19)(H,18,20)
InChIKeyUOPHGTSEPBJYBP-UHFFFAOYSA-N
XLogP2.33
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.15
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-iodobenzamide
CID 82698117
N-(5-bromo-2-methoxyphenyl)-3-fluoropyridine-4-carboxamide
CID 64949895
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylbenzamide
CID 82697246
N-(2-bromo-4-chlorophenyl)-3-fluoropyridine-4-carboxamide
CID 81024129
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4-iodobenzamide
CID 82697909
3-fluoro-N-[2-(N-hydroxy-C-methylcarbonimidoyl)phenyl]pyridine-4-carboxamide
CID 77054716
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 82703873
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 82697347
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide
CID 82704318
5-bromo-2-fluoro-N-(4-methyl-3-pyridinyl)benzamide
CID 63327503
5-bromo-2-[(3-chloropyridine-4-carbonyl)amino]benzoic acid
CID 66464767
3-chloro-N-[2-(N'-hydroxycarbamimidoyl)phenyl]pyridine-4-carboxamide
CID 77135119

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-fluoropyridine-4-carboxamide?
The IUPAC name of N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-fluoropyridine-4-carboxamide (CID 82697910) is N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-fluoropyridine-4-carboxamide?
The canonical SMILES for N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-fluoropyridine-4-carboxamide is N/C(=N/O)c1cc(Br)ccc1NC(=O)c1ccncc1F.
What is the InChIKey of N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-fluoropyridine-4-carboxamide?
The InChIKey is UOPHGTSEPBJYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN4O2/c14-7-1-2-11(9(5-7)12(16)19-21)18-13(20)8-3-4-17-6-10(8)15/h1-6,21H,(H2,16,19)(H,18,20).
What are the key properties of N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-fluoropyridine-4-carboxamide?
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-fluoropyridine-4-carboxamide has a molecular weight of 353.15 g/mol, XLogP of 2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-fluoropyridine-4-carboxamide is sourced from PubChem (CID 82697910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).