[4-(2-methylprop-2-enoylamino)phenoxy]boronic acid

C10H12BNO4 — CID 139688693

IUPAC[4-(2-methylprop-2-enoylamino)phenoxy]boronic acid
SMILESC=C(C)C(=O)Nc1ccc(OB(O)O)cc1
InChIInChI=1S/C10H12BNO4/c1-7(2)10(13)12-8-3-5-9(6-4-8)16-11(14)15/h3-6,14-15H,1H2,2H3,(H,12,13)
InChIKeyRTAZNYLFRIDYPM-UHFFFAOYSA-N
MW221.02 g/mol
LogP0.55
Rot. Bonds4

About [4-(2-methylprop-2-enoylamino)phenoxy]boronic acid

[4-(2-methylprop-2-enoylamino)phenoxy]boronic acid (PubChem CID 139688693) has the molecular formula C10H12BNO4 and a molecular weight of 221.02 g/mol. Its IUPAC name is [4-(2-methylprop-2-enoylamino)phenoxy]boronic acid.

Molecular Properties

Compound Name[4-(2-methylprop-2-enoylamino)phenoxy]boronic acid
PubChem CID139688693
Molecular FormulaC10H12BNO4
Molecular Weight221.02 g/mol
Exact Mass221.09
IUPAC Name[4-(2-methylprop-2-enoylamino)phenoxy]boronic acid
SMILESC=C(C)C(=O)Nc1ccc(OB(O)O)cc1
InChIInChI=1S/C10H12BNO4/c1-7(2)10(13)12-8-3-5-9(6-4-8)16-11(14)15/h3-6,14-15H,1H2,2H3,(H,12,13)
InChIKeyRTAZNYLFRIDYPM-UHFFFAOYSA-N
XLogP0.55
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.02
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tris[4-(2-methylprop-2-enoylamino)phenyl] stiborite
CID 172860369
[4-(methoxycarbonylamino)phenoxy]boronic acid
CID 142779925
N-[4-(4-chlorophenoxy)phenyl]-2-methylprop-2-enamide
CID 139520073
methylboronic acid;2-methyl-N-phenylprop-2-enamide
CID 159528809
2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
CID 108933208
N-[4-[4-(4-anilinoanilino)anilino]phenyl]-2-methylprop-2-enamide
CID 102428329
tris[4-[1-[4-(2-methylprop-2-enoylamino)phenyl]ethyl]phenyl] phosphate
CID 91256523
2-chloro-N-(4-methoxyphenyl)prop-2-enamide
CID 29979
N-[4-[[3,5-bis[bis[4-(2-methylprop-2-enoylamino)phenyl]bismuthanyl]phenyl]-[4-(2-methylprop-2-enoylamino)phenyl]bismuthanyl]phenyl]-2-methylprop-2-enamide
CID 172831017
N-[3-bromo-4-(trifluoromethoxy)phenyl]-2-methylprop-2-enamide
CID 175097026
butyl 4-(2-methylprop-2-enoylamino)benzoate
CID 46708094
methyl (E)-3-[4-(2-methylprop-2-enoylamino)phenyl]prop-2-enoate
CID 18329218

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylprop-2-enoylamino)phenoxy]boronic acid?
The IUPAC name of [4-(2-methylprop-2-enoylamino)phenoxy]boronic acid (CID 139688693) is [4-(2-methylprop-2-enoylamino)phenoxy]boronic acid.
What is the SMILES notation for [4-(2-methylprop-2-enoylamino)phenoxy]boronic acid?
The canonical SMILES for [4-(2-methylprop-2-enoylamino)phenoxy]boronic acid is C=C(C)C(=O)Nc1ccc(OB(O)O)cc1.
What is the InChIKey of [4-(2-methylprop-2-enoylamino)phenoxy]boronic acid?
The InChIKey is RTAZNYLFRIDYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BNO4/c1-7(2)10(13)12-8-3-5-9(6-4-8)16-11(14)15/h3-6,14-15H,1H2,2H3,(H,12,13).
What are the key properties of [4-(2-methylprop-2-enoylamino)phenoxy]boronic acid?
[4-(2-methylprop-2-enoylamino)phenoxy]boronic acid has a molecular weight of 221.02 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylprop-2-enoylamino)phenoxy]boronic acid is sourced from PubChem (CID 139688693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).