5-(1-iodoethyl)-3-methylpyrazine-2-carbonitrile

C8H8IN3 — CID 171497620

IUPAC5-(1-iodoethyl)-3-methylpyrazine-2-carbonitrile
SMILESCc1nc(C(C)I)cnc1C#N
InChIInChI=1S/C8H8IN3/c1-5(9)8-4-11-7(3-10)6(2)12-8/h4-5H,1-2H3
InChIKeyILRPVCKEPGWXCY-UHFFFAOYSA-N
MW273.08 g/mol
LogP2.15
Rot. Bonds1

About 5-(1-iodoethyl)-3-methylpyrazine-2-carbonitrile

5-(1-iodoethyl)-3-methylpyrazine-2-carbonitrile (PubChem CID 171497620) has the molecular formula C8H8IN3 and a molecular weight of 273.08 g/mol. Its IUPAC name is 5-(1-iodoethyl)-3-methylpyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-(1-iodoethyl)-3-methylpyrazine-2-carbonitrile
PubChem CID171497620
Molecular FormulaC8H8IN3
Molecular Weight273.08 g/mol
Exact Mass272.98
IUPAC Name5-(1-iodoethyl)-3-methylpyrazine-2-carbonitrile
SMILESCc1nc(C(C)I)cnc1C#N
InChIInChI=1S/C8H8IN3/c1-5(9)8-4-11-7(3-10)6(2)12-8/h4-5H,1-2H3
InChIKeyILRPVCKEPGWXCY-UHFFFAOYSA-N
XLogP2.15
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-methylpyrazine-2-carbonitrile
CID 71744183
6-[(1R)-1-iodoethyl]pyridine-2-carbonitrile
CID 137495636
5-amino-3-propan-2-ylpyrazine-2-carbonitrile
CID 123481149
2-methyl-6-(3-methylbutan-2-yl)pyridine-3-carbonitrile
CID 139473327
ethane;3-fluoro-5-propan-2-ylpyridine-2-carbonitrile
CID 145084095
3-chloro-5-(1-sulfanylethyl)pyridine-2-carbonitrile
CID 143518449
3-methyl-5-propan-2-ylpyrazin-2-amine
CID 123964428
5-amino-3-[(2S)-butan-2-yl]pyrazine-2-carbonitrile
CID 165380889
4-propan-2-ylisoquinoline-1-carbonitrile
CID 59856285
3-(difluoromethyl)-4,5-dimethylpyridine-2-carbonitrile
CID 130101091
ethane;5-propan-2-yl-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 177335328
3-amino-5-iodopyrazine-2-carbonitrile
CID 150506805

Frequently Asked Questions

What is the IUPAC name of 5-(1-iodoethyl)-3-methylpyrazine-2-carbonitrile?
The IUPAC name of 5-(1-iodoethyl)-3-methylpyrazine-2-carbonitrile (CID 171497620) is 5-(1-iodoethyl)-3-methylpyrazine-2-carbonitrile.
What is the SMILES notation for 5-(1-iodoethyl)-3-methylpyrazine-2-carbonitrile?
The canonical SMILES for 5-(1-iodoethyl)-3-methylpyrazine-2-carbonitrile is Cc1nc(C(C)I)cnc1C#N.
What is the InChIKey of 5-(1-iodoethyl)-3-methylpyrazine-2-carbonitrile?
The InChIKey is ILRPVCKEPGWXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8IN3/c1-5(9)8-4-11-7(3-10)6(2)12-8/h4-5H,1-2H3.
What are the key properties of 5-(1-iodoethyl)-3-methylpyrazine-2-carbonitrile?
5-(1-iodoethyl)-3-methylpyrazine-2-carbonitrile has a molecular weight of 273.08 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-iodoethyl)-3-methylpyrazine-2-carbonitrile is sourced from PubChem (CID 171497620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).