(NE)-N-[[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methylidene]hydroxylamine

C12H10BN3O4 — CID 137090985

IUPAC(NE)-N-[[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methylidene]hydroxylamine
SMILESO/N=C/c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1
InChIInChI=1S/C12H10BN3O4/c17-13-11-3-10(2-1-8(11)7-19-13)20-12-6-14-9(4-15-12)5-16-18/h1-6,17-18H,7H2/b16-5+
InChIKeyGBIUYYAAMCVFGG-FZSIALSZSA-N
MW271.04 g/mol
LogP0.29
Rot. Bonds3

About (NE)-N-[[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methylidene]hydroxylamine

(NE)-N-[[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methylidene]hydroxylamine (PubChem CID 137090985) has the molecular formula C12H10BN3O4 and a molecular weight of 271.04 g/mol. Its IUPAC name is (NE)-N-[[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methylidene]hydroxylamine
PubChem CID137090985
Molecular FormulaC12H10BN3O4
Molecular Weight271.04 g/mol
Exact Mass271.08
IUPAC Name(NE)-N-[[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methylidene]hydroxylamine
SMILESO/N=C/c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1
InChIInChI=1S/C12H10BN3O4/c17-13-11-3-10(2-1-8(11)7-19-13)20-12-6-14-9(4-15-12)5-16-18/h1-6,17-18H,7H2/b16-5+
InChIKeyGBIUYYAAMCVFGG-FZSIALSZSA-N
XLogP0.29
TPSA97.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.04
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methylidene]hydroxylamine (CID 137090985) is (NE)-N-[[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methylidene]hydroxylamine is O/N=C/c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1.
What is the InChIKey of (NE)-N-[[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methylidene]hydroxylamine?
The InChIKey is GBIUYYAAMCVFGG-FZSIALSZSA-N. The full InChI is InChI=1S/C12H10BN3O4/c17-13-11-3-10(2-1-8(11)7-19-13)20-12-6-14-9(4-15-12)5-16-18/h1-6,17-18H,7H2/b16-5+.
What are the key properties of (NE)-N-[[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methylidene]hydroxylamine?
(NE)-N-[[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methylidene]hydroxylamine has a molecular weight of 271.04 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methylidene]hydroxylamine is sourced from PubChem (CID 137090985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).