N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-iodobenzamide

C14H11BrIN3O2 — CID 82698117

IUPACN-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-iodobenzamide
SMILESN/C(=N/O)c1cc(Br)ccc1NC(=O)c1ccccc1I
InChIInChI=1S/C14H11BrIN3O2/c15-8-5-6-12(10(7-8)13(17)19-21)18-14(20)9-3-1-2-4-11(9)16/h1-7,21H,(H2,17,19)(H,18,20)
InChIKeyZPJQXOUUYBZSLY-UHFFFAOYSA-N
MW460.07 g/mol
LogP3.40
Rot. Bonds3

About N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-iodobenzamide

N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-iodobenzamide (PubChem CID 82698117) has the molecular formula C14H11BrIN3O2 and a molecular weight of 460.07 g/mol. Its IUPAC name is N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-iodobenzamide
PubChem CID82698117
Molecular FormulaC14H11BrIN3O2
Molecular Weight460.07 g/mol
Exact Mass458.91
IUPAC NameN-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-iodobenzamide
SMILESN/C(=N/O)c1cc(Br)ccc1NC(=O)c1ccccc1I
InChIInChI=1S/C14H11BrIN3O2/c15-8-5-6-12(10(7-8)13(17)19-21)18-14(20)9-3-1-2-4-11(9)16/h1-7,21H,(H2,17,19)(H,18,20)
InChIKeyZPJQXOUUYBZSLY-UHFFFAOYSA-N
XLogP3.40
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.07
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylbenzamide
CID 82697246
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4-iodobenzamide
CID 82697909
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-fluoropyridine-4-carboxamide
CID 82697910
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide
CID 82704318
4-bromo-2-[(2-iodobenzoyl)amino]benzoic acid
CID 60916636
ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 82704325
1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea
CID 82703646
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 82703720
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'-hydroxy-2-iodobenzenecarboximidamide
CID 6269117
2-bromo-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 106855740

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-iodobenzamide?
The IUPAC name of N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-iodobenzamide (CID 82698117) is N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-iodobenzamide.
What is the SMILES notation for N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-iodobenzamide?
The canonical SMILES for N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-iodobenzamide is N/C(=N/O)c1cc(Br)ccc1NC(=O)c1ccccc1I.
What is the InChIKey of N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-iodobenzamide?
The InChIKey is ZPJQXOUUYBZSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrIN3O2/c15-8-5-6-12(10(7-8)13(17)19-21)18-14(20)9-3-1-2-4-11(9)16/h1-7,21H,(H2,17,19)(H,18,20).
What are the key properties of N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-iodobenzamide?
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-iodobenzamide has a molecular weight of 460.07 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-iodobenzamide is sourced from PubChem (CID 82698117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).