2-(2-isocyanatoethyl)pyrazine

C7H7N3O — CID 119084073

IUPAC2-(2-isocyanatoethyl)pyrazine
SMILESO=C=NCCc1cnccn1
InChIInChI=1S/C7H7N3O/c11-6-9-2-1-7-5-8-3-4-10-7/h3-5H,1-2H2
InChIKeyAEMFBTZERPBHLQ-UHFFFAOYSA-N
MW149.15 g/mol
LogP0.35
Rot. Bonds3

About 2-(2-isocyanatoethyl)pyrazine

2-(2-isocyanatoethyl)pyrazine (PubChem CID 119084073) has the molecular formula C7H7N3O and a molecular weight of 149.15 g/mol. Its IUPAC name is 2-(2-isocyanatoethyl)pyrazine.

Molecular Properties

Compound Name2-(2-isocyanatoethyl)pyrazine
PubChem CID119084073
Molecular FormulaC7H7N3O
Molecular Weight149.15 g/mol
Exact Mass149.06
IUPAC Name2-(2-isocyanatoethyl)pyrazine
SMILESO=C=NCCc1cnccn1
InChIInChI=1S/C7H7N3O/c11-6-9-2-1-7-5-8-3-4-10-7/h3-5H,1-2H2
InChIKeyAEMFBTZERPBHLQ-UHFFFAOYSA-N
XLogP0.35
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-isocyanatoethyl)pyrazine with MolForge

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

Launch Full Analysis

Related Compounds

1,4-di(pyrazin-2-yl)butane-2,3-dione
CID 57316761
2-(4-chlorobutyl)pyrazine
CID 54142215
2-(2-methylsulfonylethyl)pyrazine
CID 102287651
N'-hydroxy-3-pyrazin-2-ylpropanimidamide
CID 164644111
5-pyrazin-2-ylpentanoic acid
CID 22934386
2-(iodomethyl)pyrazine
CID 21189711
6-pyrazin-2-ylhexan-1-ol
CID 171785041
13-pyrazin-2-yltridecan-1-ol
CID 11437411
1-pyrazin-2-ylhexan-3-one
CID 64504751
8-pyrazin-2-yloctanoic acid
CID 67107978
2-pyrazin-2-ylacetic acid
CID 19797048
1-prop-2-enyl-2-(2-pyrazin-2-ylethyl)guanidine;hydroiodide
CID 137072714

Frequently Asked Questions

What is the IUPAC name of 2-(2-isocyanatoethyl)pyrazine?
The IUPAC name of 2-(2-isocyanatoethyl)pyrazine (CID 119084073) is 2-(2-isocyanatoethyl)pyrazine.
What is the SMILES notation for 2-(2-isocyanatoethyl)pyrazine?
The canonical SMILES for 2-(2-isocyanatoethyl)pyrazine is O=C=NCCc1cnccn1.
What is the InChIKey of 2-(2-isocyanatoethyl)pyrazine?
The InChIKey is AEMFBTZERPBHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O/c11-6-9-2-1-7-5-8-3-4-10-7/h3-5H,1-2H2.
What are the key properties of 2-(2-isocyanatoethyl)pyrazine?
2-(2-isocyanatoethyl)pyrazine has a molecular weight of 149.15 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanatoethyl)pyrazine is sourced from PubChem (CID 119084073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).