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

C17H13BN2O — CID 167596794

IUPAC5-[(3,4-diisocyanophenyl)methyl]-1-methyl-3H-2,1-benzoxaborole
SMILES[C-]#[N+]c1ccc(Cc2ccc3c(c2)COB3C)cc1[N+]#[C-]
InChIInChI=1S/C17H13BN2O/c1-18-15-6-4-12(9-14(15)11-21-18)8-13-5-7-16(19-2)17(10-13)20-3/h4-7,9-10H,8,11H2,1H3
InChIKeyLXPVABBJMPIUMN-UHFFFAOYSA-N
MW272.12 g/mol
LogP3.74
Rot. Bonds2

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

5-[(3,4-diisocyanophenyl)methyl]-1-methyl-3H-2,1-benzoxaborole (PubChem CID 167596794) has the molecular formula C17H13BN2O and a molecular weight of 272.12 g/mol. Its IUPAC name is 5-[(3,4-diisocyanophenyl)methyl]-1-methyl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name5-[(3,4-diisocyanophenyl)methyl]-1-methyl-3H-2,1-benzoxaborole
PubChem CID167596794
Molecular FormulaC17H13BN2O
Molecular Weight272.12 g/mol
Exact Mass272.11
IUPAC Name5-[(3,4-diisocyanophenyl)methyl]-1-methyl-3H-2,1-benzoxaborole
SMILES[C-]#[N+]c1ccc(Cc2ccc3c(c2)COB3C)cc1[N+]#[C-]
InChIInChI=1S/C17H13BN2O/c1-18-15-6-4-12(9-14(15)11-21-18)8-13-5-7-16(19-2)17(10-13)20-3/h4-7,9-10H,8,11H2,1H3
InChIKeyLXPVABBJMPIUMN-UHFFFAOYSA-N
XLogP3.74
TPSA17.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

3-[[5-[(3,4-diisocyanophenyl)methyl]-3H-2,1-benzoxaborol-1-yl]oxy]-N,N-dimethylpropan-1-amine
CID 167621358
1-hydroxy-5-[(4-isocyanophenyl)methyl]-3H-2,1-benzoxaborole
CID 123320807
6-butoxy-5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)pyridin-2-amine
CID 58333179
(1-methyl-3H-2,1-benzoxaborol-6-yl)methanol
CID 146884186
5-isocyano-2-[methyl-(1-methyl-3H-2,1-benzoxaborol-5-yl)amino]benzonitrile
CID 159392743
ethane;1-methyl-5-phenoxy-3H-2,1-benzoxaborole
CID 157341473
5-(4-isocyano-2,5-dimethylphenoxy)-1,4-dimethyl-3H-2,1-benzoxaborole
CID 58079890
1-hydroxy-5-methyl-3,7-dihydrooxaborolo[3,4-f][2,1]benzoxaborole
CID 59420255
5-chloro-1-methyl-3H-2,1-benzoxaborole;5-fluoro-1-methyl-3H-2,1-benzoxaborole;1-methyl-3H-2,1-benzoxaborole
CID 161115206
4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile
CID 158070713
2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methyl]isoindole-1,3-dione
CID 167596796
3-chloro-2-[(1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
CID 158646718

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-diisocyanophenyl)methyl]-1-methyl-3H-2,1-benzoxaborole?
The IUPAC name of 5-[(3,4-diisocyanophenyl)methyl]-1-methyl-3H-2,1-benzoxaborole (CID 167596794) is 5-[(3,4-diisocyanophenyl)methyl]-1-methyl-3H-2,1-benzoxaborole.
What is the SMILES notation for 5-[(3,4-diisocyanophenyl)methyl]-1-methyl-3H-2,1-benzoxaborole?
The canonical SMILES for 5-[(3,4-diisocyanophenyl)methyl]-1-methyl-3H-2,1-benzoxaborole is [C-]#[N+]c1ccc(Cc2ccc3c(c2)COB3C)cc1[N+]#[C-].
What is the InChIKey of 5-[(3,4-diisocyanophenyl)methyl]-1-methyl-3H-2,1-benzoxaborole?
The InChIKey is LXPVABBJMPIUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BN2O/c1-18-15-6-4-12(9-14(15)11-21-18)8-13-5-7-16(19-2)17(10-13)20-3/h4-7,9-10H,8,11H2,1H3.
What are the key properties of 5-[(3,4-diisocyanophenyl)methyl]-1-methyl-3H-2,1-benzoxaborole?
5-[(3,4-diisocyanophenyl)methyl]-1-methyl-3H-2,1-benzoxaborole has a molecular weight of 272.12 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-diisocyanophenyl)methyl]-1-methyl-3H-2,1-benzoxaborole is sourced from PubChem (CID 167596794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).