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

C12H14BClN2O4 — CID 169268662

IUPAC[3-chloro-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid
SMILESC=CC(=O)NCCNC(=O)c1ccc(B(O)O)cc1Cl
InChIInChI=1S/C12H14BClN2O4/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)
InChIKeyNTIWWFKHHFUUIQ-UHFFFAOYSA-N
MW296.52 g/mol
LogP-0.95
Rot. Bonds6

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

[3-chloro-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid (PubChem CID 169268662) has the molecular formula C12H14BClN2O4 and a molecular weight of 296.52 g/mol. Its IUPAC name is [3-chloro-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-chloro-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid
PubChem CID169268662
Molecular FormulaC12H14BClN2O4
Molecular Weight296.52 g/mol
Exact Mass296.07
IUPAC Name[3-chloro-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid
SMILESC=CC(=O)NCCNC(=O)c1ccc(B(O)O)cc1Cl
InChIInChI=1S/C12H14BClN2O4/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)
InChIKeyNTIWWFKHHFUUIQ-UHFFFAOYSA-N
XLogP-0.95
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.52
LogP ≤ 5-0.95
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-iodo-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid
CID 169268663
2,4-dichloro-N-[2-[(2-chlorobenzoyl)amino]ethyl]benzamide
CID 46433349
[3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid
CID 90432347
[4-chloro-3-(hydrazinecarbonyl)phenyl]boronic acid
CID 130058696
2,4-dichloro-N-[2-(ethylamino)ethyl]benzamide;hydrochloride
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4-bromo-2-chloro-N-(5-hydroxypentyl)benzamide
CID 107319112
2-chloro-N-[2-(ethylamino)ethyl]-4-iodobenzamide;hydrochloride
CID 119506272
2-chloro-4-methyl-N-[(E)-pent-3-enyl]benzamide
CID 103581958
2,4-dichloro-N-[2-[(2-cyanoacetyl)amino]ethyl]benzamide
CID 108570422
N-[2-(3-chlorophenyl)ethyl]prop-2-enamide
CID 43616522
4-amino-2-chloro-N-(3-hydroxypropyl)benzamide
CID 43167675
2-chloro-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 110981620

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid?
The IUPAC name of [3-chloro-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid (CID 169268662) is [3-chloro-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid.
What is the SMILES notation for [3-chloro-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid?
The canonical SMILES for [3-chloro-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid is C=CC(=O)NCCNC(=O)c1ccc(B(O)O)cc1Cl.
What is the InChIKey of [3-chloro-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid?
The InChIKey is NTIWWFKHHFUUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BClN2O4/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-chloro-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid?
[3-chloro-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid has a molecular weight of 296.52 g/mol, XLogP of -0.95, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid is sourced from PubChem (CID 169268662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).