N'-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboximidamide

C12H11BN4O4 — CID 137090986

IUPACN'-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboximidamide
SMILESN/C(=N\O)c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1
InChIInChI=1S/C12H11BN4O4/c14-12(17-19)10-4-16-11(5-15-10)21-8-2-1-7-6-20-13(18)9(7)3-8/h1-5,18-19H,6H2,(H2,14,17)
InChIKeyPYJNTLSDUWYACA-UHFFFAOYSA-N
MW286.06 g/mol
LogP-0.42
Rot. Bonds3

About N'-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboximidamide

N'-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboximidamide (PubChem CID 137090986) has the molecular formula C12H11BN4O4 and a molecular weight of 286.06 g/mol. Its IUPAC name is N'-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboximidamide
PubChem CID137090986
Molecular FormulaC12H11BN4O4
Molecular Weight286.06 g/mol
Exact Mass286.09
IUPAC NameN'-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboximidamide
SMILESN/C(=N\O)c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1
InChIInChI=1S/C12H11BN4O4/c14-12(17-19)10-4-16-11(5-15-10)21-8-2-1-7-6-20-13(18)9(7)3-8/h1-5,18-19H,6H2,(H2,14,17)
InChIKeyPYJNTLSDUWYACA-UHFFFAOYSA-N
XLogP-0.42
TPSA123.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.06
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboximidamide?
The IUPAC name of N'-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboximidamide (CID 137090986) is N'-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboximidamide?
The canonical SMILES for N'-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboximidamide is N/C(=N\O)c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1.
What is the InChIKey of N'-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboximidamide?
The InChIKey is PYJNTLSDUWYACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BN4O4/c14-12(17-19)10-4-16-11(5-15-10)21-8-2-1-7-6-20-13(18)9(7)3-8/h1-5,18-19H,6H2,(H2,14,17).
What are the key properties of N'-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboximidamide?
N'-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboximidamide has a molecular weight of 286.06 g/mol, XLogP of -0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboximidamide is sourced from PubChem (CID 137090986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).