2-(4-bromo-2-ethylphenyl)-1-hydroxyguanidine

C9H12BrN3O — CID 81286979

IUPAC2-(4-bromo-2-ethylphenyl)-1-hydroxyguanidine
SMILESCCc1cc(Br)ccc1/N=C(\N)NO
InChIInChI=1S/C9H12BrN3O/c1-2-6-5-7(10)3-4-8(6)12-9(11)13-14/h3-5,14H,2H2,1H3,(H3,11,12,13)
InChIKeyQUBVPVOQVAOIML-UHFFFAOYSA-N
MW258.12 g/mol
LogP1.94
Rot. Bonds2

About 2-(4-bromo-2-ethylphenyl)-1-hydroxyguanidine

2-(4-bromo-2-ethylphenyl)-1-hydroxyguanidine (PubChem CID 81286979) has the molecular formula C9H12BrN3O and a molecular weight of 258.12 g/mol. Its IUPAC name is 2-(4-bromo-2-ethylphenyl)-1-hydroxyguanidine.

Molecular Properties

Compound Name2-(4-bromo-2-ethylphenyl)-1-hydroxyguanidine
PubChem CID81286979
Molecular FormulaC9H12BrN3O
Molecular Weight258.12 g/mol
Exact Mass257.02
IUPAC Name2-(4-bromo-2-ethylphenyl)-1-hydroxyguanidine
SMILESCCc1cc(Br)ccc1/N=C(\N)NO
InChIInChI=1S/C9H12BrN3O/c1-2-6-5-7(10)3-4-8(6)12-9(11)13-14/h3-5,14H,2H2,1H3,(H3,11,12,13)
InChIKeyQUBVPVOQVAOIML-UHFFFAOYSA-N
XLogP1.94
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 51.94
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-(4-bromo-2-ethylphenyl)-1-hydroxyguanidine?
The IUPAC name of 2-(4-bromo-2-ethylphenyl)-1-hydroxyguanidine (CID 81286979) is 2-(4-bromo-2-ethylphenyl)-1-hydroxyguanidine.
What is the SMILES notation for 2-(4-bromo-2-ethylphenyl)-1-hydroxyguanidine?
The canonical SMILES for 2-(4-bromo-2-ethylphenyl)-1-hydroxyguanidine is CCc1cc(Br)ccc1/N=C(\N)NO.
What is the InChIKey of 2-(4-bromo-2-ethylphenyl)-1-hydroxyguanidine?
The InChIKey is QUBVPVOQVAOIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O/c1-2-6-5-7(10)3-4-8(6)12-9(11)13-14/h3-5,14H,2H2,1H3,(H3,11,12,13).
What are the key properties of 2-(4-bromo-2-ethylphenyl)-1-hydroxyguanidine?
2-(4-bromo-2-ethylphenyl)-1-hydroxyguanidine has a molecular weight of 258.12 g/mol, XLogP of 1.94, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-ethylphenyl)-1-hydroxyguanidine is sourced from PubChem (CID 81286979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).