4-bromo-1-[2-(hydroxyiminomethyl)phenyl]butane-1,2-diol

C11H14BrNO3 — CID 171892121

IUPAC4-bromo-1-[2-(hydroxyiminomethyl)phenyl]butane-1,2-diol
SMILESON=Cc1ccccc1C(O)C(O)CCBr
InChIInChI=1S/C11H14BrNO3/c12-6-5-10(14)11(15)9-4-2-1-3-8(9)7-13-16/h1-4,7,10-11,14-16H,5-6H2
InChIKeyKELCHCVSOZMUHH-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.67
Rot. Bonds5

About 4-bromo-1-[2-(hydroxyiminomethyl)phenyl]butane-1,2-diol

4-bromo-1-[2-(hydroxyiminomethyl)phenyl]butane-1,2-diol (PubChem CID 171892121) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 4-bromo-1-[2-(hydroxyiminomethyl)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-[2-(hydroxyiminomethyl)phenyl]butane-1,2-diol
PubChem CID171892121
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name4-bromo-1-[2-(hydroxyiminomethyl)phenyl]butane-1,2-diol
SMILESON=Cc1ccccc1C(O)C(O)CCBr
InChIInChI=1S/C11H14BrNO3/c12-6-5-10(14)11(15)9-4-2-1-3-8(9)7-13-16/h1-4,7,10-11,14-16H,5-6H2
InChIKeyKELCHCVSOZMUHH-UHFFFAOYSA-N
XLogP1.67
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-amino-1-[2-(hydroxyiminomethyl)phenyl]propane-1,2-diol
CID 170828149
3,4-dihydroxy-4-[2-(hydroxyiminomethyl)phenyl]butanamide
CID 171899286
2,3-dihydroxy-3-[2-(hydroxyiminomethyl)phenyl]propanenitrile
CID 171870342
4-bromo-1-[3-(hydroxyiminomethyl)phenyl]butane-1,2-diol
CID 171892120
N-[[2-(4-bromobut-1-enyl)phenyl]methylidene]hydroxylamine
CID 170497535
1-[2-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol
CID 171892067
2-(4-bromo-1,2-dihydroxybutyl)-6-hydroxybenzaldehyde
CID 171891883
4-bromo-1-(2-bromo-3-pyridinyl)butane-1,2-diol
CID 171893069
4-bromo-1-[2-(1H-pyrazol-5-yl)phenyl]butane-1,2-diol
CID 171892768
4-bromo-1-(4-fluoronaphthalen-1-yl)butane-1,2-diol
CID 171892735
(NE)-N-[[2-(1-methoxyethyl)phenyl]methylidene]hydroxylamine
CID 20711802
1-(2-ethenylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889770

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-(hydroxyiminomethyl)phenyl]butane-1,2-diol?
The IUPAC name of 4-bromo-1-[2-(hydroxyiminomethyl)phenyl]butane-1,2-diol (CID 171892121) is 4-bromo-1-[2-(hydroxyiminomethyl)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-[2-(hydroxyiminomethyl)phenyl]butane-1,2-diol?
The canonical SMILES for 4-bromo-1-[2-(hydroxyiminomethyl)phenyl]butane-1,2-diol is ON=Cc1ccccc1C(O)C(O)CCBr.
What is the InChIKey of 4-bromo-1-[2-(hydroxyiminomethyl)phenyl]butane-1,2-diol?
The InChIKey is KELCHCVSOZMUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c12-6-5-10(14)11(15)9-4-2-1-3-8(9)7-13-16/h1-4,7,10-11,14-16H,5-6H2.
What are the key properties of 4-bromo-1-[2-(hydroxyiminomethyl)phenyl]butane-1,2-diol?
4-bromo-1-[2-(hydroxyiminomethyl)phenyl]butane-1,2-diol has a molecular weight of 288.14 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-(hydroxyiminomethyl)phenyl]butane-1,2-diol is sourced from PubChem (CID 171892121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).