methylboronic acid;2-methyl-N-phenylprop-2-enamide

C11H16BNO3 — CID 159528809

IUPACmethylboronic acid;2-methyl-N-phenylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccccc1.CB(O)O
InChIInChI=1S/C10H11NO.CH5BO2/c1-8(2)10(12)11-9-6-4-3-5-7-9;1-2(3)4/h3-7H,1H2,2H3,(H,11,12);3-4H,1H3
InChIKeyMCSOFTUWZITALD-UHFFFAOYSA-N
MW221.06 g/mol
LogP1.29
Rot. Bonds2

About methylboronic acid;2-methyl-N-phenylprop-2-enamide

methylboronic acid;2-methyl-N-phenylprop-2-enamide (PubChem CID 159528809) has the molecular formula C11H16BNO3 and a molecular weight of 221.06 g/mol. Its IUPAC name is methylboronic acid;2-methyl-N-phenylprop-2-enamide.

Molecular Properties

Compound Namemethylboronic acid;2-methyl-N-phenylprop-2-enamide
PubChem CID159528809
Molecular FormulaC11H16BNO3
Molecular Weight221.06 g/mol
Exact Mass221.12
IUPAC Namemethylboronic acid;2-methyl-N-phenylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccccc1.CB(O)O
InChIInChI=1S/C10H11NO.CH5BO2/c1-8(2)10(12)11-9-6-4-3-5-7-9;1-2(3)4/h3-7H,1H2,2H3,(H,11,12);3-4H,1H3
InChIKeyMCSOFTUWZITALD-UHFFFAOYSA-N
XLogP1.29
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.06
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methylboronic acid;2-methyl-N-phenylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[4-(4-anilinoanilino)anilino]phenyl]-2-methylprop-2-enamide
CID 102428329
2-methyl-N-phenylprop-2-enamide;styrene
CID 70398128
N-(3-anilinophenyl)-2-methylprop-2-enamide
CID 67511613
2-anilino-N-phenylprop-2-enamide
CID 20522355
4-methyl-2-methylidene-N-phenylpent-4-enamide
CID 53236011
N-[4-[N-acetyl-4-(N-acetylanilino)anilino]phenyl]-2-methylprop-2-enamide
CID 101072014
[4-(2-methylprop-2-enoylamino)phenoxy]boronic acid
CID 139688693
[3-(2-methylprop-2-enoylamino)phenyl]azanium
CID 140585857
cobalt;N-phenylacetamide
CID 158689050
2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
CID 108933208
(2Z)-2-[deuterio(phenyl)hydrazinylidene]-3-methyl-N-phenylbut-3-enamide
CID 59883438
2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetic acid
CID 23561546

Frequently Asked Questions

What is the IUPAC name of methylboronic acid;2-methyl-N-phenylprop-2-enamide?
The IUPAC name of methylboronic acid;2-methyl-N-phenylprop-2-enamide (CID 159528809) is methylboronic acid;2-methyl-N-phenylprop-2-enamide.
What is the SMILES notation for methylboronic acid;2-methyl-N-phenylprop-2-enamide?
The canonical SMILES for methylboronic acid;2-methyl-N-phenylprop-2-enamide is C=C(C)C(=O)Nc1ccccc1.CB(O)O.
What is the InChIKey of methylboronic acid;2-methyl-N-phenylprop-2-enamide?
The InChIKey is MCSOFTUWZITALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.CH5BO2/c1-8(2)10(12)11-9-6-4-3-5-7-9;1-2(3)4/h3-7H,1H2,2H3,(H,11,12);3-4H,1H3.
What are the key properties of methylboronic acid;2-methyl-N-phenylprop-2-enamide?
methylboronic acid;2-methyl-N-phenylprop-2-enamide has a molecular weight of 221.06 g/mol, XLogP of 1.29, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylboronic acid;2-methyl-N-phenylprop-2-enamide is sourced from PubChem (CID 159528809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).