7-isocyanato-3-methoxy-5-methylpyrrolo[2,3-b]pyrazine

C9H8N4O2 — CID 83916302

IUPAC7-isocyanato-3-methoxy-5-methylpyrrolo[2,3-b]pyrazine
SMILESCOc1cnc2c(N=C=O)cn(C)c2n1
InChIInChI=1S/C9H8N4O2/c1-13-4-6(11-5-14)8-9(13)12-7(15-2)3-10-8/h3-4H,1-2H3
InChIKeyMREUZCSDAUFHHG-UHFFFAOYSA-N
MW204.19 g/mol
LogP0.94
Rot. Bonds2

About 7-isocyanato-3-methoxy-5-methylpyrrolo[2,3-b]pyrazine

7-isocyanato-3-methoxy-5-methylpyrrolo[2,3-b]pyrazine (PubChem CID 83916302) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 7-isocyanato-3-methoxy-5-methylpyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name7-isocyanato-3-methoxy-5-methylpyrrolo[2,3-b]pyrazine
PubChem CID83916302
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name7-isocyanato-3-methoxy-5-methylpyrrolo[2,3-b]pyrazine
SMILESCOc1cnc2c(N=C=O)cn(C)c2n1
InChIInChI=1S/C9H8N4O2/c1-13-4-6(11-5-14)8-9(13)12-7(15-2)3-10-8/h3-4H,1-2H3
InChIKeyMREUZCSDAUFHHG-UHFFFAOYSA-N
XLogP0.94
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-isocyanato-3-methoxy-5-methylpyrrolo[2,3-b]pyrazine?
The IUPAC name of 7-isocyanato-3-methoxy-5-methylpyrrolo[2,3-b]pyrazine (CID 83916302) is 7-isocyanato-3-methoxy-5-methylpyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 7-isocyanato-3-methoxy-5-methylpyrrolo[2,3-b]pyrazine?
The canonical SMILES for 7-isocyanato-3-methoxy-5-methylpyrrolo[2,3-b]pyrazine is COc1cnc2c(N=C=O)cn(C)c2n1.
What is the InChIKey of 7-isocyanato-3-methoxy-5-methylpyrrolo[2,3-b]pyrazine?
The InChIKey is MREUZCSDAUFHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c1-13-4-6(11-5-14)8-9(13)12-7(15-2)3-10-8/h3-4H,1-2H3.
What are the key properties of 7-isocyanato-3-methoxy-5-methylpyrrolo[2,3-b]pyrazine?
7-isocyanato-3-methoxy-5-methylpyrrolo[2,3-b]pyrazine has a molecular weight of 204.19 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isocyanato-3-methoxy-5-methylpyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 83916302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).