3-amino-5-iodo-4-(4-methyl-3-oxopyrazin-2-yl)oxybenzonitrile

C12H9IN4O2 — CID 62940265

IUPAC3-amino-5-iodo-4-(4-methyl-3-oxopyrazin-2-yl)oxybenzonitrile
SMILESCn1ccnc(Oc2c(N)cc(C#N)cc2I)c1=O
InChIInChI=1S/C12H9IN4O2/c1-17-3-2-16-11(12(17)18)19-10-8(13)4-7(6-14)5-9(10)15/h2-5H,15H2,1H3
InChIKeyIBUQNUTWMZPDPO-UHFFFAOYSA-N
MW368.13 g/mol
LogP1.63
Rot. Bonds2

About 3-amino-5-iodo-4-(4-methyl-3-oxopyrazin-2-yl)oxybenzonitrile

3-amino-5-iodo-4-(4-methyl-3-oxopyrazin-2-yl)oxybenzonitrile (PubChem CID 62940265) has the molecular formula C12H9IN4O2 and a molecular weight of 368.13 g/mol. Its IUPAC name is 3-amino-5-iodo-4-(4-methyl-3-oxopyrazin-2-yl)oxybenzonitrile.

Molecular Properties

Compound Name3-amino-5-iodo-4-(4-methyl-3-oxopyrazin-2-yl)oxybenzonitrile
PubChem CID62940265
Molecular FormulaC12H9IN4O2
Molecular Weight368.13 g/mol
Exact Mass367.98
IUPAC Name3-amino-5-iodo-4-(4-methyl-3-oxopyrazin-2-yl)oxybenzonitrile
SMILESCn1ccnc(Oc2c(N)cc(C#N)cc2I)c1=O
InChIInChI=1S/C12H9IN4O2/c1-17-3-2-16-11(12(17)18)19-10-8(13)4-7(6-14)5-9(10)15/h2-5H,15H2,1H3
InChIKeyIBUQNUTWMZPDPO-UHFFFAOYSA-N
XLogP1.63
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.13
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-amino-5-iodo-4-(4-methyl-3-oxopyrazin-2-yl)oxybenzonitrile 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 3-amino-5-iodo-4-(4-methyl-3-oxopyrazin-2-yl)oxybenzonitrile?
The IUPAC name of 3-amino-5-iodo-4-(4-methyl-3-oxopyrazin-2-yl)oxybenzonitrile (CID 62940265) is 3-amino-5-iodo-4-(4-methyl-3-oxopyrazin-2-yl)oxybenzonitrile.
What is the SMILES notation for 3-amino-5-iodo-4-(4-methyl-3-oxopyrazin-2-yl)oxybenzonitrile?
The canonical SMILES for 3-amino-5-iodo-4-(4-methyl-3-oxopyrazin-2-yl)oxybenzonitrile is Cn1ccnc(Oc2c(N)cc(C#N)cc2I)c1=O.
What is the InChIKey of 3-amino-5-iodo-4-(4-methyl-3-oxopyrazin-2-yl)oxybenzonitrile?
The InChIKey is IBUQNUTWMZPDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN4O2/c1-17-3-2-16-11(12(17)18)19-10-8(13)4-7(6-14)5-9(10)15/h2-5H,15H2,1H3.
What are the key properties of 3-amino-5-iodo-4-(4-methyl-3-oxopyrazin-2-yl)oxybenzonitrile?
3-amino-5-iodo-4-(4-methyl-3-oxopyrazin-2-yl)oxybenzonitrile has a molecular weight of 368.13 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-iodo-4-(4-methyl-3-oxopyrazin-2-yl)oxybenzonitrile is sourced from PubChem (CID 62940265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).