5-(4-isocyano-2,5-dimethylphenoxy)-1,4-dimethyl-3H-2,1-benzoxaborole

C18H18BNO2 — CID 58079890

IUPAC5-(4-isocyano-2,5-dimethylphenoxy)-1,4-dimethyl-3H-2,1-benzoxaborole
SMILES[C-]#[N+]c1cc(C)c(Oc2ccc3c(c2C)COB3C)cc1C
InChIInChI=1S/C18H18BNO2/c1-11-9-18(12(2)8-16(11)20-5)22-17-7-6-15-14(13(17)3)10-21-19(15)4/h6-9H,10H2,1-4H3
InChIKeyBRUYHPXTCRYMQG-UHFFFAOYSA-N
MW291.16 g/mol
LogP4.31
Rot. Bonds2

About 5-(4-isocyano-2,5-dimethylphenoxy)-1,4-dimethyl-3H-2,1-benzoxaborole

5-(4-isocyano-2,5-dimethylphenoxy)-1,4-dimethyl-3H-2,1-benzoxaborole (PubChem CID 58079890) has the molecular formula C18H18BNO2 and a molecular weight of 291.16 g/mol. Its IUPAC name is 5-(4-isocyano-2,5-dimethylphenoxy)-1,4-dimethyl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name5-(4-isocyano-2,5-dimethylphenoxy)-1,4-dimethyl-3H-2,1-benzoxaborole
PubChem CID58079890
Molecular FormulaC18H18BNO2
Molecular Weight291.16 g/mol
Exact Mass291.14
IUPAC Name5-(4-isocyano-2,5-dimethylphenoxy)-1,4-dimethyl-3H-2,1-benzoxaborole
SMILES[C-]#[N+]c1cc(C)c(Oc2ccc3c(c2C)COB3C)cc1C
InChIInChI=1S/C18H18BNO2/c1-11-9-18(12(2)8-16(11)20-5)22-17-7-6-15-14(13(17)3)10-21-19(15)4/h6-9H,10H2,1-4H3
InChIKeyBRUYHPXTCRYMQG-UHFFFAOYSA-N
XLogP4.31
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 54.31
H-Bond Donors ≤ 50
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

3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-2,1-benzoxaborole;3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-7-methyl-2,1-benzoxaborole;3,3-dideuterio-5-(4-isocyano-3,5-dimethylphenoxy)-1,4-dimethyl-2,1-benzoxaborole
CID 159266284
5-(4-isocyanophenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole
CID 88865501
1-hydroxy-5-(4-isocyano-2,5-dimethylphenoxy)-3,6-dimethyl-3H-2,1-benzoxaborole
CID 58079950
5-[(3,4-diisocyanophenyl)methyl]-1-methyl-3H-2,1-benzoxaborole
CID 167596794
1-isocyano-2,4,5-trimethylbenzene
CID 161386679
1-isocyano-4,5-dimethoxy-2-methylbenzene
CID 58999561
tert-butyl 5-(4-bromo-2,5-dimethylphenoxy)-4-methyl-2,3-dihydroindole-1-carboxylate
CID 152598702
1-hydroxy-4-(2-isocyanophenoxy)-3H-2,1-benzoxaborole
CID 88573555
5-isocyano-2-[methyl-(1-methyl-3H-2,1-benzoxaborol-5-yl)amino]benzonitrile
CID 159392743
3-deuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-3,4-dimethyl-2,1-benzoxaborole
CID 159890983
3-chloro-2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
CID 58080000
2-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;methane
CID 160965477

Frequently Asked Questions

What is the IUPAC name of 5-(4-isocyano-2,5-dimethylphenoxy)-1,4-dimethyl-3H-2,1-benzoxaborole?
The IUPAC name of 5-(4-isocyano-2,5-dimethylphenoxy)-1,4-dimethyl-3H-2,1-benzoxaborole (CID 58079890) is 5-(4-isocyano-2,5-dimethylphenoxy)-1,4-dimethyl-3H-2,1-benzoxaborole.
What is the SMILES notation for 5-(4-isocyano-2,5-dimethylphenoxy)-1,4-dimethyl-3H-2,1-benzoxaborole?
The canonical SMILES for 5-(4-isocyano-2,5-dimethylphenoxy)-1,4-dimethyl-3H-2,1-benzoxaborole is [C-]#[N+]c1cc(C)c(Oc2ccc3c(c2C)COB3C)cc1C.
What is the InChIKey of 5-(4-isocyano-2,5-dimethylphenoxy)-1,4-dimethyl-3H-2,1-benzoxaborole?
The InChIKey is BRUYHPXTCRYMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BNO2/c1-11-9-18(12(2)8-16(11)20-5)22-17-7-6-15-14(13(17)3)10-21-19(15)4/h6-9H,10H2,1-4H3.
What are the key properties of 5-(4-isocyano-2,5-dimethylphenoxy)-1,4-dimethyl-3H-2,1-benzoxaborole?
5-(4-isocyano-2,5-dimethylphenoxy)-1,4-dimethyl-3H-2,1-benzoxaborole has a molecular weight of 291.16 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-isocyano-2,5-dimethylphenoxy)-1,4-dimethyl-3H-2,1-benzoxaborole is sourced from PubChem (CID 58079890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).