2-[2-(4-bromophenyl)ethyl]-1-hydroxyguanidine;hydrochloride

C9H13BrClN3O — CID 71745482

IUPAC2-[2-(4-bromophenyl)ethyl]-1-hydroxyguanidine;hydrochloride
SMILESCl.N/C(=N\CCc1ccc(Br)cc1)NO
InChIInChI=1S/C9H12BrN3O.ClH/c10-8-3-1-7(2-4-8)5-6-12-9(11)13-14;/h1-4,14H,5-6H2,(H3,11,12,13);1H
InChIKeyJHVQXEMPXFMSOB-UHFFFAOYSA-N
MW294.58 g/mol
LogP1.71
Rot. Bonds3

About 2-[2-(4-bromophenyl)ethyl]-1-hydroxyguanidine;hydrochloride

2-[2-(4-bromophenyl)ethyl]-1-hydroxyguanidine;hydrochloride (PubChem CID 71745482) has the molecular formula C9H13BrClN3O and a molecular weight of 294.58 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)ethyl]-1-hydroxyguanidine;hydrochloride.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)ethyl]-1-hydroxyguanidine;hydrochloride
PubChem CID71745482
Molecular FormulaC9H13BrClN3O
Molecular Weight294.58 g/mol
Exact Mass292.99
IUPAC Name2-[2-(4-bromophenyl)ethyl]-1-hydroxyguanidine;hydrochloride
SMILESCl.N/C(=N\CCc1ccc(Br)cc1)NO
InChIInChI=1S/C9H12BrN3O.ClH/c10-8-3-1-7(2-4-8)5-6-12-9(11)13-14;/h1-4,14H,5-6H2,(H3,11,12,13);1H
InChIKeyJHVQXEMPXFMSOB-UHFFFAOYSA-N
XLogP1.71
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.58
LogP ≤ 51.71
H-Bond Donors ≤ 53
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)ethyl]-1-hydroxyguanidine;hydrochloride?
The IUPAC name of 2-[2-(4-bromophenyl)ethyl]-1-hydroxyguanidine;hydrochloride (CID 71745482) is 2-[2-(4-bromophenyl)ethyl]-1-hydroxyguanidine;hydrochloride.
What is the SMILES notation for 2-[2-(4-bromophenyl)ethyl]-1-hydroxyguanidine;hydrochloride?
The canonical SMILES for 2-[2-(4-bromophenyl)ethyl]-1-hydroxyguanidine;hydrochloride is Cl.N/C(=N\CCc1ccc(Br)cc1)NO.
What is the InChIKey of 2-[2-(4-bromophenyl)ethyl]-1-hydroxyguanidine;hydrochloride?
The InChIKey is JHVQXEMPXFMSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O.ClH/c10-8-3-1-7(2-4-8)5-6-12-9(11)13-14;/h1-4,14H,5-6H2,(H3,11,12,13);1H.
What are the key properties of 2-[2-(4-bromophenyl)ethyl]-1-hydroxyguanidine;hydrochloride?
2-[2-(4-bromophenyl)ethyl]-1-hydroxyguanidine;hydrochloride has a molecular weight of 294.58 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)ethyl]-1-hydroxyguanidine;hydrochloride is sourced from PubChem (CID 71745482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).