1-(5-amino-6-isocyanopyrazin-2-yl)propane-1,2-diol

C8H10N4O2 — CID 165160308

IUPAC1-(5-amino-6-isocyanopyrazin-2-yl)propane-1,2-diol
SMILES[C-]#[N+]c1nc(C(O)C(C)O)cnc1N
InChIInChI=1S/C8H10N4O2/c1-4(13)6(14)5-3-11-7(9)8(10-2)12-5/h3-4,6,13-14H,1H3,(H2,9,11)
InChIKeyPHAODQGCZCEMRD-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.02
Rot. Bonds2

About 1-(5-amino-6-isocyanopyrazin-2-yl)propane-1,2-diol

1-(5-amino-6-isocyanopyrazin-2-yl)propane-1,2-diol (PubChem CID 165160308) has the molecular formula C8H10N4O2 and a molecular weight of 194.19 g/mol. Its IUPAC name is 1-(5-amino-6-isocyanopyrazin-2-yl)propane-1,2-diol.

Molecular Properties

Compound Name1-(5-amino-6-isocyanopyrazin-2-yl)propane-1,2-diol
PubChem CID165160308
Molecular FormulaC8H10N4O2
Molecular Weight194.19 g/mol
Exact Mass194.08
IUPAC Name1-(5-amino-6-isocyanopyrazin-2-yl)propane-1,2-diol
SMILES[C-]#[N+]c1nc(C(O)C(C)O)cnc1N
InChIInChI=1S/C8H10N4O2/c1-4(13)6(14)5-3-11-7(9)8(10-2)12-5/h3-4,6,13-14H,1H3,(H2,9,11)
InChIKeyPHAODQGCZCEMRD-UHFFFAOYSA-N
XLogP0.02
TPSA96.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-6-isocyanopyrazin-2-yl)propane-1,2-diol?
The IUPAC name of 1-(5-amino-6-isocyanopyrazin-2-yl)propane-1,2-diol (CID 165160308) is 1-(5-amino-6-isocyanopyrazin-2-yl)propane-1,2-diol.
What is the SMILES notation for 1-(5-amino-6-isocyanopyrazin-2-yl)propane-1,2-diol?
The canonical SMILES for 1-(5-amino-6-isocyanopyrazin-2-yl)propane-1,2-diol is [C-]#[N+]c1nc(C(O)C(C)O)cnc1N.
What is the InChIKey of 1-(5-amino-6-isocyanopyrazin-2-yl)propane-1,2-diol?
The InChIKey is PHAODQGCZCEMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2/c1-4(13)6(14)5-3-11-7(9)8(10-2)12-5/h3-4,6,13-14H,1H3,(H2,9,11).
What are the key properties of 1-(5-amino-6-isocyanopyrazin-2-yl)propane-1,2-diol?
1-(5-amino-6-isocyanopyrazin-2-yl)propane-1,2-diol has a molecular weight of 194.19 g/mol, XLogP of 0.02, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-6-isocyanopyrazin-2-yl)propane-1,2-diol is sourced from PubChem (CID 165160308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).