6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-2-pentoxypyridine-3-carbonitrile

C18H20BN3O3 — CID 46184479

IUPAC6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-2-pentoxypyridine-3-carbonitrile
SMILESCCCCCOc1nc(Nc2ccc3c(c2)COB3O)ccc1C#N
InChIInChI=1S/C18H20BN3O3/c1-2-3-4-9-24-18-13(11-20)5-8-17(22-18)21-15-6-7-16-14(10-15)12-25-19(16)23/h5-8,10,23H,2-4,9,12H2,1H3,(H,21,22)
InChIKeyOATLQJDCBODMSW-UHFFFAOYSA-N
MW337.19 g/mol
LogP2.48
Rot. Bonds7

About 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-2-pentoxypyridine-3-carbonitrile

6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-2-pentoxypyridine-3-carbonitrile (PubChem CID 46184479) has the molecular formula C18H20BN3O3 and a molecular weight of 337.19 g/mol. Its IUPAC name is 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-2-pentoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-2-pentoxypyridine-3-carbonitrile
PubChem CID46184479
Molecular FormulaC18H20BN3O3
Molecular Weight337.19 g/mol
Exact Mass337.16
IUPAC Name6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-2-pentoxypyridine-3-carbonitrile
SMILESCCCCCOc1nc(Nc2ccc3c(c2)COB3O)ccc1C#N
InChIInChI=1S/C18H20BN3O3/c1-2-3-4-9-24-18-13(11-20)5-8-17(22-18)21-15-6-7-16-14(10-15)12-25-19(16)23/h5-8,10,23H,2-4,9,12H2,1H3,(H,21,22)
InChIKeyOATLQJDCBODMSW-UHFFFAOYSA-N
XLogP2.48
TPSA87.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-butoxy-5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)pyridin-2-amine
CID 58333179
2-[[3-cyano-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-pyridinyl]oxy]ethyl acetate
CID 67439657
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(3-oxobutoxy)pyridine-3,5-dicarbonitrile
CID 90113370
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylpyridine-3-carbonitrile
CID 58080016
6-butoxy-5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)pyridin-2-amine;6-ethoxy-5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)pyridin-2-amine;6-hexoxy-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-isocyanopyridin-2-amine;5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)-6-(3-methylbutoxy)pyridin-2-amine;5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)-6-(4-methylpentoxy)pyridin-2-amine;5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)-6-(2-methylpropoxy)pyridin-2-amine;5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)-6-pentoxypyridin-2-amine;5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)-6-propan-2-yloxypyridin-2-amine;5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)-6-propoxypyridin-2-amine;methane
CID 159453434
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(2-propan-2-yloxyethoxy)pyridine-3,5-dicarbonitrile
CID 66726512
6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-methoxypropylamino)pyridine-3-carbonitrile
CID 68796062
5-fluoro-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-4-N-propylpyrimidine-2,4-diamine
CID 155572746
2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine
CID 155572908
4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine
CID 155572737
6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-[2-methoxyethyl(methyl)amino]pyridine-3-carbonitrile
CID 67439874
6-[(6-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-fluoro-2-(5-oxohexoxy)pyridine-3-carbonitrile
CID 53346445

Frequently Asked Questions

What is the IUPAC name of 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-2-pentoxypyridine-3-carbonitrile?
The IUPAC name of 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-2-pentoxypyridine-3-carbonitrile (CID 46184479) is 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-2-pentoxypyridine-3-carbonitrile.
What is the SMILES notation for 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-2-pentoxypyridine-3-carbonitrile?
The canonical SMILES for 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-2-pentoxypyridine-3-carbonitrile is CCCCCOc1nc(Nc2ccc3c(c2)COB3O)ccc1C#N.
What is the InChIKey of 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-2-pentoxypyridine-3-carbonitrile?
The InChIKey is OATLQJDCBODMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BN3O3/c1-2-3-4-9-24-18-13(11-20)5-8-17(22-18)21-15-6-7-16-14(10-15)12-25-19(16)23/h5-8,10,23H,2-4,9,12H2,1H3,(H,21,22).
What are the key properties of 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-2-pentoxypyridine-3-carbonitrile?
6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-2-pentoxypyridine-3-carbonitrile has a molecular weight of 337.19 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-2-pentoxypyridine-3-carbonitrile is sourced from PubChem (CID 46184479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).