N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-isocyano-N,4-dimethylpyridin-2-amine

C15H14BN3O2 — CID 58333218

IUPACN-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-isocyano-N,4-dimethylpyridin-2-amine
SMILES[C-]#[N+]c1cnc(N(C)c2ccc3c(c2)COB3O)cc1C
InChIInChI=1S/C15H14BN3O2/c1-10-6-15(18-8-14(10)17-2)19(3)12-4-5-13-11(7-12)9-21-16(13)20/h4-8,20H,9H2,1,3H3
InChIKeyGTIJOMDKDGHMGM-UHFFFAOYSA-N
MW279.11 g/mol
LogP1.93
Rot. Bonds2

About N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-isocyano-N,4-dimethylpyridin-2-amine

N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-isocyano-N,4-dimethylpyridin-2-amine (PubChem CID 58333218) has the molecular formula C15H14BN3O2 and a molecular weight of 279.11 g/mol. Its IUPAC name is N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-isocyano-N,4-dimethylpyridin-2-amine.

Molecular Properties

Compound NameN-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-isocyano-N,4-dimethylpyridin-2-amine
PubChem CID58333218
Molecular FormulaC15H14BN3O2
Molecular Weight279.11 g/mol
Exact Mass279.12
IUPAC NameN-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-isocyano-N,4-dimethylpyridin-2-amine
SMILES[C-]#[N+]c1cnc(N(C)c2ccc3c(c2)COB3O)cc1C
InChIInChI=1S/C15H14BN3O2/c1-10-6-15(18-8-14(10)17-2)19(3)12-4-5-13-11(7-12)9-21-16(13)20/h4-8,20H,9H2,1,3H3
InChIKeyGTIJOMDKDGHMGM-UHFFFAOYSA-N
XLogP1.93
TPSA49.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.11
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine
CID 88865506
6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine;1-hydroxy-5-(4-isocyano-3-methylphenoxy)-2,3-dihydro-1-benzoborole
CID 158664119
1-hydroxy-5-[(4-isocyanophenyl)methyl]-3H-2,1-benzoxaborole
CID 123320807
2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3,6-dimethylpyridine
CID 58079907
2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-isocyanophenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone hexafluorophosphate
CID 158786876
ethane;1-hydroxy-3H-2,1-benzoxaborole
CID 90904169
methyl 1-hydroxy-3H-2,1-benzoxaborole-5-carboxylate
CID 139271327
CID 161410422
CID 161410422
4-chloro-6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine
CID 58079940
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-methylacetamide
CID 58404201
1-hydroxy-3H-2,1-benzoxaborole;hydrochloride
CID 140657530
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine
CID 71279066

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-isocyano-N,4-dimethylpyridin-2-amine?
The IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-isocyano-N,4-dimethylpyridin-2-amine (CID 58333218) is N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-isocyano-N,4-dimethylpyridin-2-amine.
What is the SMILES notation for N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-isocyano-N,4-dimethylpyridin-2-amine?
The canonical SMILES for N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-isocyano-N,4-dimethylpyridin-2-amine is [C-]#[N+]c1cnc(N(C)c2ccc3c(c2)COB3O)cc1C.
What is the InChIKey of N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-isocyano-N,4-dimethylpyridin-2-amine?
The InChIKey is GTIJOMDKDGHMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BN3O2/c1-10-6-15(18-8-14(10)17-2)19(3)12-4-5-13-11(7-12)9-21-16(13)20/h4-8,20H,9H2,1,3H3.
What are the key properties of N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-isocyano-N,4-dimethylpyridin-2-amine?
N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-isocyano-N,4-dimethylpyridin-2-amine has a molecular weight of 279.11 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-isocyano-N,4-dimethylpyridin-2-amine is sourced from PubChem (CID 58333218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).