N-(3-bromophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide

C16H15BBrNO3 — CID 155510523

IUPACN-(3-bromophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESO=C(CCc1cccc2c1B(O)OC2)Nc1cccc(Br)c1
InChIInChI=1S/C16H15BBrNO3/c18-13-5-2-6-14(9-13)19-15(20)8-7-11-3-1-4-12-10-22-17(21)16(11)12/h1-6,9,21H,7-8,10H2,(H,19,20)
InChIKeyISNFTNYDBWPMAM-UHFFFAOYSA-N
MW360.02 g/mol
LogP2.24
Rot. Bonds4

About N-(3-bromophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide

N-(3-bromophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (PubChem CID 155510523) has the molecular formula C16H15BBrNO3 and a molecular weight of 360.02 g/mol. Its IUPAC name is N-(3-bromophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
PubChem CID155510523
Molecular FormulaC16H15BBrNO3
Molecular Weight360.02 g/mol
Exact Mass359.03
IUPAC NameN-(3-bromophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESO=C(CCc1cccc2c1B(O)OC2)Nc1cccc(Br)c1
InChIInChI=1S/C16H15BBrNO3/c18-13-5-2-6-14(9-13)19-15(20)8-7-11-3-1-4-12-10-22-17(21)16(11)12/h1-6,9,21H,7-8,10H2,(H,19,20)
InChIKeyISNFTNYDBWPMAM-UHFFFAOYSA-N
XLogP2.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.02
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The IUPAC name of N-(3-bromophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (CID 155510523) is N-(3-bromophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide.
What is the SMILES notation for N-(3-bromophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The canonical SMILES for N-(3-bromophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide is O=C(CCc1cccc2c1B(O)OC2)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The InChIKey is ISNFTNYDBWPMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BBrNO3/c18-13-5-2-6-14(9-13)19-15(20)8-7-11-3-1-4-12-10-22-17(21)16(11)12/h1-6,9,21H,7-8,10H2,(H,19,20).
What are the key properties of N-(3-bromophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
N-(3-bromophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide has a molecular weight of 360.02 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide is sourced from PubChem (CID 155510523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).