4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile

C16H12BNO3 — CID 58404092

IUPAC4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)Cc2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C16H12BNO3/c18-9-11-1-4-13(5-2-11)16(19)8-12-3-6-14-10-21-17(20)15(14)7-12/h1-7,20H,8,10H2
InChIKeyWMOBCHNWDMOERQ-UHFFFAOYSA-N
MW277.09 g/mol
LogP1.20
Rot. Bonds3

About 4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile

4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile (PubChem CID 58404092) has the molecular formula C16H12BNO3 and a molecular weight of 277.09 g/mol. Its IUPAC name is 4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile
PubChem CID58404092
Molecular FormulaC16H12BNO3
Molecular Weight277.09 g/mol
Exact Mass277.09
IUPAC Name4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)Cc2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C16H12BNO3/c18-9-11-1-4-13(5-2-11)16(19)8-12-3-6-14-10-21-17(20)15(14)7-12/h1-7,20H,8,10H2
InChIKeyWMOBCHNWDMOERQ-UHFFFAOYSA-N
XLogP1.20
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.09
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 158530517
4-fluorobenzoic acid;1-(4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-hydroxy-3H-2,1-benzoxaborol-6-amine
CID 159581465
1-(2,6-difluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 58404253
3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one
CID 57387598
4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]benzonitrile
CID 147743372
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one
CID 148831057
1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 58373122
2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-[4-(2-methylpropyl)phenyl]ethanone
CID 158448054
5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one
CID 159456075
2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2-nitrophenyl)ethanone
CID 147212323
1-hydroxy-3H-2,1-benzoxaborole-5-carbonitrile
CID 11845750
N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide
CID 171357234

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile?
The IUPAC name of 4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile (CID 58404092) is 4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile is N#Cc1ccc(C(=O)Cc2ccc3c(c2)B(O)OC3)cc1.
What is the InChIKey of 4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile?
The InChIKey is WMOBCHNWDMOERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BNO3/c18-9-11-1-4-13(5-2-11)16(19)8-12-3-6-14-10-21-17(20)15(14)7-12/h1-7,20H,8,10H2.
What are the key properties of 4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile?
4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile has a molecular weight of 277.09 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile is sourced from PubChem (CID 58404092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).