3-bromo-N'-hydroxy-2-methylbenzenecarboximidamide

C8H9BrN2O — CID 86664480

IUPAC3-bromo-N'-hydroxy-2-methylbenzenecarboximidamide
SMILESCc1c(Br)cccc1C(N)=NO
InChIInChI=1S/C8H9BrN2O/c1-5-6(8(10)11-12)3-2-4-7(5)9/h2-4,12H,1H3,(H2,10,11)
InChIKeyLITIBBVKKLOKLH-UHFFFAOYSA-N
MW229.08 g/mol
LogP1.85
Rot. Bonds1

About 3-bromo-N'-hydroxy-2-methylbenzenecarboximidamide

3-bromo-N'-hydroxy-2-methylbenzenecarboximidamide (PubChem CID 86664480) has the molecular formula C8H9BrN2O and a molecular weight of 229.08 g/mol. Its IUPAC name is 3-bromo-N'-hydroxy-2-methylbenzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-N'-hydroxy-2-methylbenzenecarboximidamide
PubChem CID86664480
Molecular FormulaC8H9BrN2O
Molecular Weight229.08 g/mol
Exact Mass227.99
IUPAC Name3-bromo-N'-hydroxy-2-methylbenzenecarboximidamide
SMILESCc1c(Br)cccc1C(N)=NO
InChIInChI=1S/C8H9BrN2O/c1-5-6(8(10)11-12)3-2-4-7(5)9/h2-4,12H,1H3,(H2,10,11)
InChIKeyLITIBBVKKLOKLH-UHFFFAOYSA-N
XLogP1.85
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-fluoro-N'-hydroxy-2-methylbenzenecarboximidamide
CID 130647799
2-(2-bromophenoxy)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76938982
N'-hydroxy-2-methoxy-3-methylbenzenecarboximidamide
CID 88561585
5-bromo-2-(2,3-dimethylphenoxy)-N'-hydroxybenzenecarboximidamide
CID 114892727
N-(3-bromo-2-methylphenyl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 107637308
N',2-dihydroxybenzenecarboximidamide
CID 4227476
2-(2-bromophenyl)sulfanyl-N'-hydroxy-4-methylbenzenecarboximidamide
CID 55057163
2-bromo-N'-hydroxy-6-(2-methoxyphenoxy)benzenecarboximidamide
CID 114883406
2-chloro-N'-hydroxybenzenecarboximidamide
CID 3748706
N'-hydroxy-2,6-dimethylbenzenecarboximidamide
CID 6299742
N'-[(Z)-[amino-(2-bromophenyl)methylidene]amino]-2-bromobenzenecarboximidamide
CID 145320923
N'-hydroxy-2-propan-2-ylbenzenecarboximidamide
CID 83386252

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N'-hydroxy-2-methylbenzenecarboximidamide?
The IUPAC name of 3-bromo-N'-hydroxy-2-methylbenzenecarboximidamide (CID 86664480) is 3-bromo-N'-hydroxy-2-methylbenzenecarboximidamide.
What is the SMILES notation for 3-bromo-N'-hydroxy-2-methylbenzenecarboximidamide?
The canonical SMILES for 3-bromo-N'-hydroxy-2-methylbenzenecarboximidamide is Cc1c(Br)cccc1C(N)=NO.
What is the InChIKey of 3-bromo-N'-hydroxy-2-methylbenzenecarboximidamide?
The InChIKey is LITIBBVKKLOKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O/c1-5-6(8(10)11-12)3-2-4-7(5)9/h2-4,12H,1H3,(H2,10,11).
What are the key properties of 3-bromo-N'-hydroxy-2-methylbenzenecarboximidamide?
3-bromo-N'-hydroxy-2-methylbenzenecarboximidamide has a molecular weight of 229.08 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N'-hydroxy-2-methylbenzenecarboximidamide is sourced from PubChem (CID 86664480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).