3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide

C11H8Br2N2O3 — CID 126579440

IUPAC3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
SMILESO=C(Br)c1cccc(Br)c1COc1ccn(O)n1
InChIInChI=1S/C11H8Br2N2O3/c12-9-3-1-2-7(11(13)16)8(9)6-18-10-4-5-15(17)14-10/h1-5,17H,6H2
InChIKeyVLHIUAGUJKURLK-UHFFFAOYSA-N
MW376.00 g/mol
LogP3.00
Rot. Bonds4

About 3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide

3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide (PubChem CID 126579440) has the molecular formula C11H8Br2N2O3 and a molecular weight of 376.00 g/mol. Its IUPAC name is 3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide.

Molecular Properties

Compound Name3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
PubChem CID126579440
Molecular FormulaC11H8Br2N2O3
Molecular Weight376.00 g/mol
Exact Mass373.89
IUPAC Name3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
SMILESO=C(Br)c1cccc(Br)c1COc1ccn(O)n1
InChIInChI=1S/C11H8Br2N2O3/c12-9-3-1-2-7(11(13)16)8(9)6-18-10-4-5-15(17)14-10/h1-5,17H,6H2
InChIKeyVLHIUAGUJKURLK-UHFFFAOYSA-N
XLogP3.00
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.00
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-ethylsulfanyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
CID 126579651
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid
CID 126579823
3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzamide
CID 126579687
3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid
CID 126576153
methyl 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 158573209
methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate
CID 126575695
N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzamide
CID 126579668
N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzamide
CID 126580039
N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylbenzamide
CID 126579759
3-ethynyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride
CID 126579405
3-bromo-N-chloro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide
CID 159230943
ethyl 3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126579791

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide?
The IUPAC name of 3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide (CID 126579440) is 3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide.
What is the SMILES notation for 3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide?
The canonical SMILES for 3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide is O=C(Br)c1cccc(Br)c1COc1ccn(O)n1.
What is the InChIKey of 3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide?
The InChIKey is VLHIUAGUJKURLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2N2O3/c12-9-3-1-2-7(11(13)16)8(9)6-18-10-4-5-15(17)14-10/h1-5,17H,6H2.
What are the key properties of 3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide?
3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide has a molecular weight of 376.00 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide is sourced from PubChem (CID 126579440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).