N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-hydroxybenzamide

C14H12BrN3O3 — CID 107800689

IUPACN-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-hydroxybenzamide
SMILESN/C(=N/O)c1ccc(Br)cc1NC(=O)c1cccc(O)c1
InChIInChI=1S/C14H12BrN3O3/c15-9-4-5-11(13(16)18-21)12(7-9)17-14(20)8-2-1-3-10(19)6-8/h1-7,19,21H,(H2,16,18)(H,17,20)
InChIKeyPTOKXRTYVQIWNP-UHFFFAOYSA-N
MW350.17 g/mol
LogP2.50
Rot. Bonds3

About N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-hydroxybenzamide

N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-hydroxybenzamide (PubChem CID 107800689) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-hydroxybenzamide.

Molecular Properties

Compound NameN-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-hydroxybenzamide
PubChem CID107800689
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC NameN-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-hydroxybenzamide
SMILESN/C(=N/O)c1ccc(Br)cc1NC(=O)c1cccc(O)c1
InChIInChI=1S/C14H12BrN3O3/c15-9-4-5-11(13(16)18-21)12(7-9)17-14(20)8-2-1-3-10(19)6-8/h1-7,19,21H,(H2,16,18)(H,17,20)
InChIKeyPTOKXRTYVQIWNP-UHFFFAOYSA-N
XLogP2.50
TPSA107.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 52.50
H-Bond Donors ≤ 54
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-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 107800688
2-bromo-N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 107800705
3-bromo-N-(5-bromo-2-carbamothioylphenyl)benzamide
CID 107798682
N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazole-4-carboxamide
CID 107800652
N-(5-bromo-2-cyanophenyl)-3-hydroxybenzamide
CID 107798309
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4-iodobenzamide
CID 82697909
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylpyridine-3-carboxamide
CID 107800715
N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-chloropyridine-2-carboxamide
CID 107800572
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpyridine-2-carboxamide
CID 107800735
3,4-dihydroxy-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide
CID 107728885
N-(5-bromo-2-carbamothioylphenyl)-3-methylbenzamide
CID 107798708
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 107800714

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-hydroxybenzamide?
The IUPAC name of N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-hydroxybenzamide (CID 107800689) is N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-hydroxybenzamide.
What is the SMILES notation for N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-hydroxybenzamide?
The canonical SMILES for N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-hydroxybenzamide is N/C(=N/O)c1ccc(Br)cc1NC(=O)c1cccc(O)c1.
What is the InChIKey of N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-hydroxybenzamide?
The InChIKey is PTOKXRTYVQIWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c15-9-4-5-11(13(16)18-21)12(7-9)17-14(20)8-2-1-3-10(19)6-8/h1-7,19,21H,(H2,16,18)(H,17,20).
What are the key properties of N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-hydroxybenzamide?
N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-hydroxybenzamide has a molecular weight of 350.17 g/mol, XLogP of 2.50, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-hydroxybenzamide is sourced from PubChem (CID 107800689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).