[3-bromo-5-(morpholine-4-carbonyl)phenyl]boronic acid

C11H13BBrNO4 — CID 131697692

IUPAC[3-bromo-5-(morpholine-4-carbonyl)phenyl]boronic acid
SMILESO=C(c1cc(Br)cc(B(O)O)c1)N1CCOCC1
InChIInChI=1S/C11H13BBrNO4/c13-10-6-8(5-9(7-10)12(16)17)11(15)14-1-3-18-4-2-14/h5-7,16-17H,1-4H2
InChIKeyBWRGHWSERRKRLE-UHFFFAOYSA-N
MW313.94 g/mol
LogP-0.40
Rot. Bonds2

About [3-bromo-5-(morpholine-4-carbonyl)phenyl]boronic acid

[3-bromo-5-(morpholine-4-carbonyl)phenyl]boronic acid (PubChem CID 131697692) has the molecular formula C11H13BBrNO4 and a molecular weight of 313.94 g/mol. Its IUPAC name is [3-bromo-5-(morpholine-4-carbonyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-bromo-5-(morpholine-4-carbonyl)phenyl]boronic acid
PubChem CID131697692
Molecular FormulaC11H13BBrNO4
Molecular Weight313.94 g/mol
Exact Mass313.01
IUPAC Name[3-bromo-5-(morpholine-4-carbonyl)phenyl]boronic acid
SMILESO=C(c1cc(Br)cc(B(O)O)c1)N1CCOCC1
InChIInChI=1S/C11H13BBrNO4/c13-10-6-8(5-9(7-10)12(16)17)11(15)14-1-3-18-4-2-14/h5-7,16-17H,1-4H2
InChIKeyBWRGHWSERRKRLE-UHFFFAOYSA-N
XLogP-0.40
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.94
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3-amino-5-bromophenyl)-morpholin-4-ylmethanone
CID 75537166
(3-bromo-5-propan-2-ylphenyl)-morpholin-4-ylmethanone
CID 164895388
morpholin-4-yl-(3,4,5-trihydroxyphenyl)methanone
CID 3047894
[2,5-dibromo-4-(morpholine-4-carbonyl)phenyl]-morpholin-4-ylmethanone
CID 30482005
2,6-difluoro-4-(morpholine-4-carbonyl)benzamide
CID 68557409
N-(3,5-dibromobenzoyl)morpholine-4-carboxamide
CID 2741464
(3-bromo-4-fluorophenyl)-morpholin-4-ylmethanone
CID 46738891
(4-bromo-3-methylphenyl)-morpholin-4-ylmethanone
CID 18960596
N-[3-acetamido-5-(morpholine-4-carbonyl)phenyl]acetamide
CID 18105348
[3-(morpholine-4-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051623
[2-[4-(morpholine-4-carbonyl)-2-pyridinyl]-4-pyridinyl]-morpholin-4-ylmethanone
CID 171623322
[2,3-diacetyloxy-5-(morpholine-4-carbonyl)phenyl] acetate
CID 12509978

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(morpholine-4-carbonyl)phenyl]boronic acid?
The IUPAC name of [3-bromo-5-(morpholine-4-carbonyl)phenyl]boronic acid (CID 131697692) is [3-bromo-5-(morpholine-4-carbonyl)phenyl]boronic acid.
What is the SMILES notation for [3-bromo-5-(morpholine-4-carbonyl)phenyl]boronic acid?
The canonical SMILES for [3-bromo-5-(morpholine-4-carbonyl)phenyl]boronic acid is O=C(c1cc(Br)cc(B(O)O)c1)N1CCOCC1.
What is the InChIKey of [3-bromo-5-(morpholine-4-carbonyl)phenyl]boronic acid?
The InChIKey is BWRGHWSERRKRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BBrNO4/c13-10-6-8(5-9(7-10)12(16)17)11(15)14-1-3-18-4-2-14/h5-7,16-17H,1-4H2.
What are the key properties of [3-bromo-5-(morpholine-4-carbonyl)phenyl]boronic acid?
[3-bromo-5-(morpholine-4-carbonyl)phenyl]boronic acid has a molecular weight of 313.94 g/mol, XLogP of -0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(morpholine-4-carbonyl)phenyl]boronic acid is sourced from PubChem (CID 131697692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).