3-methanimidoyl-6-propan-2-yl-1H-pyrazin-2-one

C8H11N3O — CID 156711018

IUPAC3-methanimidoyl-6-propan-2-yl-1H-pyrazin-2-one
SMILES[H]/N=C/c1ncc(C(C)C)[nH]c1=O
InChIInChI=1S/C8H11N3O/c1-5(2)7-4-10-6(3-9)8(12)11-7/h3-5,9H,1-2H3,(H,11,12)/b9-3+
InChIKeyUUBFFBXNFMQDGH-YCRREMRBSA-N
MW165.20 g/mol
LogP0.89
Rot. Bonds2

About 3-methanimidoyl-6-propan-2-yl-1H-pyrazin-2-one

3-methanimidoyl-6-propan-2-yl-1H-pyrazin-2-one (PubChem CID 156711018) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 3-methanimidoyl-6-propan-2-yl-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-methanimidoyl-6-propan-2-yl-1H-pyrazin-2-one
PubChem CID156711018
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name3-methanimidoyl-6-propan-2-yl-1H-pyrazin-2-one
SMILES[H]/N=C/c1ncc(C(C)C)[nH]c1=O
InChIInChI=1S/C8H11N3O/c1-5(2)7-4-10-6(3-9)8(12)11-7/h3-5,9H,1-2H3,(H,11,12)/b9-3+
InChIKeyUUBFFBXNFMQDGH-YCRREMRBSA-N
XLogP0.89
TPSA69.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methanimidoyl-6-propan-2-yl-1H-pyrazin-2-one?
The IUPAC name of 3-methanimidoyl-6-propan-2-yl-1H-pyrazin-2-one (CID 156711018) is 3-methanimidoyl-6-propan-2-yl-1H-pyrazin-2-one.
What is the SMILES notation for 3-methanimidoyl-6-propan-2-yl-1H-pyrazin-2-one?
The canonical SMILES for 3-methanimidoyl-6-propan-2-yl-1H-pyrazin-2-one is [H]/N=C/c1ncc(C(C)C)[nH]c1=O.
What is the InChIKey of 3-methanimidoyl-6-propan-2-yl-1H-pyrazin-2-one?
The InChIKey is UUBFFBXNFMQDGH-YCRREMRBSA-N. The full InChI is InChI=1S/C8H11N3O/c1-5(2)7-4-10-6(3-9)8(12)11-7/h3-5,9H,1-2H3,(H,11,12)/b9-3+.
What are the key properties of 3-methanimidoyl-6-propan-2-yl-1H-pyrazin-2-one?
3-methanimidoyl-6-propan-2-yl-1H-pyrazin-2-one has a molecular weight of 165.20 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanimidoyl-6-propan-2-yl-1H-pyrazin-2-one is sourced from PubChem (CID 156711018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).