2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-1-hydroxyguanidine

C9H11BrN4O3 — CID 135476468

IUPAC2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-1-hydroxyguanidine
SMILESCOc1cc(Br)cc(/C=N/N=C(\N)NO)c1O
InChIInChI=1S/C9H11BrN4O3/c1-17-7-3-6(10)2-5(8(7)15)4-12-13-9(11)14-16/h2-4,15-16H,1H3,(H3,11,13,14)/b12-4+
InChIKeyLYUNWTCNEQQKBQ-UUILKARUSA-N
MW303.12 g/mol
LogP0.79
Rot. Bonds3

About 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-1-hydroxyguanidine

2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-1-hydroxyguanidine (PubChem CID 135476468) has the molecular formula C9H11BrN4O3 and a molecular weight of 303.12 g/mol. Its IUPAC name is 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-1-hydroxyguanidine.

Molecular Properties

Compound Name2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-1-hydroxyguanidine
PubChem CID135476468
Molecular FormulaC9H11BrN4O3
Molecular Weight303.12 g/mol
Exact Mass302.00
IUPAC Name2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-1-hydroxyguanidine
SMILESCOc1cc(Br)cc(/C=N/N=C(\N)NO)c1O
InChIInChI=1S/C9H11BrN4O3/c1-17-7-3-6(10)2-5(8(7)15)4-12-13-9(11)14-16/h2-4,15-16H,1H3,(H3,11,13,14)/b12-4+
InChIKeyLYUNWTCNEQQKBQ-UUILKARUSA-N
XLogP0.79
TPSA112.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.12
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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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Related Compounds

4-Bromo-2-[[(2-hydroxyethyl)imino]methyl]-6-methoxyphenol
CID 136076120
1-(2-bromo-5-hydroxy-4-methoxyphenyl)-N-tert-butylmethanimine oxide
CID 53319916
4-Bromo-2-[(cyclopropylimino)methyl]-6-methoxyphenol
CID 136076138
1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-tert-butylthiourea
CID 135445514
1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-hydroxyurea
CID 135544572
1-hydroxy-2-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]guanidine
CID 9574167
4-bromo-2-methoxy-6-[(E)-5H-tetrazol-5-yliminomethyl]phenol
CID 136076105
4-bromo-2-methoxy-6-[(E)-2H-tetrazol-5-yliminomethyl]phenol
CID 136236257
1-hydroxy-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]guanidine
CID 135448371
N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 135815951
[(1E)-2-(2-hydroxy-3-methoxyphenyl)-1-azavinyl]aminocarboxamidine
CID 135409357
5-Bromo-2-hydroxy-3-methoxybenzenecarbaldehyde oxime
CID 135478080

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-1-hydroxyguanidine?
The IUPAC name of 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-1-hydroxyguanidine (CID 135476468) is 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-1-hydroxyguanidine.
What is the SMILES notation for 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-1-hydroxyguanidine?
The canonical SMILES for 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-1-hydroxyguanidine is COc1cc(Br)cc(/C=N/N=C(\N)NO)c1O.
What is the InChIKey of 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-1-hydroxyguanidine?
The InChIKey is LYUNWTCNEQQKBQ-UUILKARUSA-N. The full InChI is InChI=1S/C9H11BrN4O3/c1-17-7-3-6(10)2-5(8(7)15)4-12-13-9(11)14-16/h2-4,15-16H,1H3,(H3,11,13,14)/b12-4+.
What are the key properties of 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-1-hydroxyguanidine?
2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-1-hydroxyguanidine has a molecular weight of 303.12 g/mol, XLogP of 0.79, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-1-hydroxyguanidine is sourced from PubChem (CID 135476468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).