3-amino-5-iodo-4-(3-methylpyrazin-2-yl)oxybenzonitrile

C12H9IN4O — CID 83063135

IUPAC3-amino-5-iodo-4-(3-methylpyrazin-2-yl)oxybenzonitrile
SMILESCc1nccnc1Oc1c(N)cc(C#N)cc1I
InChIInChI=1S/C12H9IN4O/c1-7-12(17-3-2-16-7)18-11-9(13)4-8(6-14)5-10(11)15/h2-5H,15H2,1H3
InChIKeyTYRCUXRVFFDWHZ-UHFFFAOYSA-N
MW352.14 g/mol
LogP2.64
Rot. Bonds2

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

3-amino-5-iodo-4-(3-methylpyrazin-2-yl)oxybenzonitrile (PubChem CID 83063135) has the molecular formula C12H9IN4O and a molecular weight of 352.14 g/mol. Its IUPAC name is 3-amino-5-iodo-4-(3-methylpyrazin-2-yl)oxybenzonitrile.

Molecular Properties

Compound Name3-amino-5-iodo-4-(3-methylpyrazin-2-yl)oxybenzonitrile
PubChem CID83063135
Molecular FormulaC12H9IN4O
Molecular Weight352.14 g/mol
Exact Mass351.98
IUPAC Name3-amino-5-iodo-4-(3-methylpyrazin-2-yl)oxybenzonitrile
SMILESCc1nccnc1Oc1c(N)cc(C#N)cc1I
InChIInChI=1S/C12H9IN4O/c1-7-12(17-3-2-16-7)18-11-9(13)4-8(6-14)5-10(11)15/h2-5H,15H2,1H3
InChIKeyTYRCUXRVFFDWHZ-UHFFFAOYSA-N
XLogP2.64
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-iodo-4-(4-methyl-3-oxopyrazin-2-yl)oxybenzonitrile
CID 62940265
3-amino-4-(4-cyano-3-methylphenoxy)-5-iodobenzonitrile
CID 81278558
3-amino-5-iodo-4-[(3-methyl-2-pyridinyl)methoxy]benzonitrile
CID 112649781
3-amino-5-iodo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzonitrile
CID 64585082
3-amino-4-(5-bromo-2-cyanophenoxy)-5-iodobenzonitrile
CID 114905361
3-amino-4-(3-ethylsulfonylpropoxy)-5-iodobenzonitrile
CID 65094163
3-amino-5-iodo-4-quinazolin-2-yloxybenzonitrile
CID 114789360
3-amino-5-iodo-4-pent-3-ynoxybenzonitrile
CID 104803947
3-amino-5-iodo-4-(2-propylsulfonylethoxy)benzonitrile
CID 106721677
5-amino-2-(3-methylpyrazin-2-yl)oxybenzonitrile
CID 83062806
3-amino-5-iodo-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile
CID 66282138
3-amino-5-iodo-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile
CID 102999353

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-iodo-4-(3-methylpyrazin-2-yl)oxybenzonitrile?
The IUPAC name of 3-amino-5-iodo-4-(3-methylpyrazin-2-yl)oxybenzonitrile (CID 83063135) is 3-amino-5-iodo-4-(3-methylpyrazin-2-yl)oxybenzonitrile.
What is the SMILES notation for 3-amino-5-iodo-4-(3-methylpyrazin-2-yl)oxybenzonitrile?
The canonical SMILES for 3-amino-5-iodo-4-(3-methylpyrazin-2-yl)oxybenzonitrile is Cc1nccnc1Oc1c(N)cc(C#N)cc1I.
What is the InChIKey of 3-amino-5-iodo-4-(3-methylpyrazin-2-yl)oxybenzonitrile?
The InChIKey is TYRCUXRVFFDWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN4O/c1-7-12(17-3-2-16-7)18-11-9(13)4-8(6-14)5-10(11)15/h2-5H,15H2,1H3.
What are the key properties of 3-amino-5-iodo-4-(3-methylpyrazin-2-yl)oxybenzonitrile?
3-amino-5-iodo-4-(3-methylpyrazin-2-yl)oxybenzonitrile has a molecular weight of 352.14 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-iodo-4-(3-methylpyrazin-2-yl)oxybenzonitrile is sourced from PubChem (CID 83063135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).