[3-iodo-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid

C12H14BIN2O4 — CID 169268663

IUPAC[3-iodo-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid
SMILESC=CC(=O)NCCNC(=O)c1ccc(B(O)O)cc1I
InChIInChI=1S/C12H14BIN2O4/c1-2-11(17)15-5-6-16-12(18)9-4-3-8(13(19)20)7-10(9)14/h2-4,7,19-20H,1,5-6H2,(H,15,17)(H,16,18)
InChIKeyQEGBZMUKFNWUKQ-UHFFFAOYSA-N
MW387.97 g/mol
LogP-1.00
Rot. Bonds6

About [3-iodo-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid

[3-iodo-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid (PubChem CID 169268663) has the molecular formula C12H14BIN2O4 and a molecular weight of 387.97 g/mol. Its IUPAC name is [3-iodo-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-iodo-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid
PubChem CID169268663
Molecular FormulaC12H14BIN2O4
Molecular Weight387.97 g/mol
Exact Mass388.01
IUPAC Name[3-iodo-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid
SMILESC=CC(=O)NCCNC(=O)c1ccc(B(O)O)cc1I
InChIInChI=1S/C12H14BIN2O4/c1-2-11(17)15-5-6-16-12(18)9-4-3-8(13(19)20)7-10(9)14/h2-4,7,19-20H,1,5-6H2,(H,15,17)(H,16,18)
InChIKeyQEGBZMUKFNWUKQ-UHFFFAOYSA-N
XLogP-1.00
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.97
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid
CID 169268662
5-bromo-2-methyl-N-[2-(prop-2-enoylamino)ethyl]benzamide
CID 71998630
1-hydroxy-5-methyl-N-[2-(prop-2-enoylamino)ethyl]naphthalene-2-carboxamide
CID 21350465
N-[2-(prop-2-enoylamino)ethyl]-1H-indole-2-carboxamide
CID 146087723
2-hydroxy-N-[2-[(2-iodobenzoyl)amino]ethyl]benzamide
CID 108539161
[3-fluoro-4-[2-[[4,6,8,10-tetrakis(2-aminoethylcarbamoyl)-2-ethyldodecanoyl]amino]ethylcarbamoyl]phenyl]boronic acid
CID 155640883
2-iodo-4-methyl-N-(2-phenylethyl)benzamide
CID 100523119
3-[(4-fluoro-2-iodobenzoyl)amino]propanoic acid
CID 115596361
N-[2-(ethylamino)ethyl]-2-iodo-4-methoxybenzamide
CID 119505130
2-iodo-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119504337
[3-[11-[2-(prop-2-enoylamino)ethylsulfanyl]undecanoylamino]phenyl]boronic acid
CID 58660944
N-butyl-4-chloro-2-iodobenzamide
CID 172647444

Frequently Asked Questions

What is the IUPAC name of [3-iodo-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid?
The IUPAC name of [3-iodo-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid (CID 169268663) is [3-iodo-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid.
What is the SMILES notation for [3-iodo-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid?
The canonical SMILES for [3-iodo-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid is C=CC(=O)NCCNC(=O)c1ccc(B(O)O)cc1I.
What is the InChIKey of [3-iodo-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid?
The InChIKey is QEGBZMUKFNWUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BIN2O4/c1-2-11(17)15-5-6-16-12(18)9-4-3-8(13(19)20)7-10(9)14/h2-4,7,19-20H,1,5-6H2,(H,15,17)(H,16,18).
What are the key properties of [3-iodo-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid?
[3-iodo-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid has a molecular weight of 387.97 g/mol, XLogP of -1.00, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-iodo-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid is sourced from PubChem (CID 169268663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).