1-hydroxy-5-[(4-isocyanophenyl)methyl]-3H-2,1-benzoxaborole

C15H12BNO2 — CID 123320807

IUPAC1-hydroxy-5-[(4-isocyanophenyl)methyl]-3H-2,1-benzoxaborole
SMILES[C-]#[N+]c1ccc(Cc2ccc3c(c2)COB3O)cc1
InChIInChI=1S/C15H12BNO2/c1-17-14-5-2-11(3-6-14)8-12-4-7-15-13(9-12)10-19-16(15)18/h2-7,9,18H,8,10H2
InChIKeyDXGSUIGQCMMMBQ-UHFFFAOYSA-N
MW249.08 g/mol
LogP2.05
Rot. Bonds2

About 1-hydroxy-5-[(4-isocyanophenyl)methyl]-3H-2,1-benzoxaborole

1-hydroxy-5-[(4-isocyanophenyl)methyl]-3H-2,1-benzoxaborole (PubChem CID 123320807) has the molecular formula C15H12BNO2 and a molecular weight of 249.08 g/mol. Its IUPAC name is 1-hydroxy-5-[(4-isocyanophenyl)methyl]-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-hydroxy-5-[(4-isocyanophenyl)methyl]-3H-2,1-benzoxaborole
PubChem CID123320807
Molecular FormulaC15H12BNO2
Molecular Weight249.08 g/mol
Exact Mass249.10
IUPAC Name1-hydroxy-5-[(4-isocyanophenyl)methyl]-3H-2,1-benzoxaborole
SMILES[C-]#[N+]c1ccc(Cc2ccc3c(c2)COB3O)cc1
InChIInChI=1S/C15H12BNO2/c1-17-14-5-2-11(3-6-14)8-12-4-7-15-13(9-12)10-19-16(15)18/h2-7,9,18H,8,10H2
InChIKeyDXGSUIGQCMMMBQ-UHFFFAOYSA-N
XLogP2.05
TPSA33.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.08
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(3,4-diisocyanophenyl)methyl]-1-methyl-3H-2,1-benzoxaborole
CID 167596794
[2-(chloromethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;1-hydroxy-5-(4-isocyanophenoxy)-3H-2,1-benzoxaborole
CID 158117231
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine
CID 88865506
3-[[5-[(3,4-diisocyanophenyl)methyl]-3H-2,1-benzoxaborol-1-yl]oxy]-N,N-dimethylpropan-1-amine
CID 167621358
1-hydroxy-3H-2,1-benzoxaborole-5-carbonitrile
CID 11845750
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzaldehyde;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-N-methylmethanamine;methanamine
CID 157428038
1-hydroxy-3H-2,1-benzoxaborole;hydrochloride
CID 140657530
N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-isocyano-N,4-dimethylpyridin-2-amine
CID 58333218
3-[7-[3-[2-[2-[2-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl]-4-isocyanophenyl]ethoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167387204
1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole
CID 22346826
2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-N-(5-isocyano-2-pyridinyl)pyridine-3,5-diamine
CID 58413841
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one
CID 58404079

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5-[(4-isocyanophenyl)methyl]-3H-2,1-benzoxaborole?
The IUPAC name of 1-hydroxy-5-[(4-isocyanophenyl)methyl]-3H-2,1-benzoxaborole (CID 123320807) is 1-hydroxy-5-[(4-isocyanophenyl)methyl]-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-hydroxy-5-[(4-isocyanophenyl)methyl]-3H-2,1-benzoxaborole?
The canonical SMILES for 1-hydroxy-5-[(4-isocyanophenyl)methyl]-3H-2,1-benzoxaborole is [C-]#[N+]c1ccc(Cc2ccc3c(c2)COB3O)cc1.
What is the InChIKey of 1-hydroxy-5-[(4-isocyanophenyl)methyl]-3H-2,1-benzoxaborole?
The InChIKey is DXGSUIGQCMMMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BNO2/c1-17-14-5-2-11(3-6-14)8-12-4-7-15-13(9-12)10-19-16(15)18/h2-7,9,18H,8,10H2.
What are the key properties of 1-hydroxy-5-[(4-isocyanophenyl)methyl]-3H-2,1-benzoxaborole?
1-hydroxy-5-[(4-isocyanophenyl)methyl]-3H-2,1-benzoxaborole has a molecular weight of 249.08 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-[(4-isocyanophenyl)methyl]-3H-2,1-benzoxaborole is sourced from PubChem (CID 123320807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).