ethane;2-(1-methylimidazol-4-yl)acetonitrile

C8H13N3 — CID 145259968

IUPACethane;2-(1-methylimidazol-4-yl)acetonitrile
SMILESCC.Cn1cnc(CC#N)c1
InChIInChI=1S/C6H7N3.C2H6/c1-9-4-6(2-3-7)8-5-9;1-2/h4-5H,2H2,1H3;1-2H3
InChIKeyZAFTWSJWAAGYEZ-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.51
Rot. Bonds1

About ethane;2-(1-methylimidazol-4-yl)acetonitrile

ethane;2-(1-methylimidazol-4-yl)acetonitrile (PubChem CID 145259968) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is ethane;2-(1-methylimidazol-4-yl)acetonitrile.

Molecular Properties

Compound Nameethane;2-(1-methylimidazol-4-yl)acetonitrile
PubChem CID145259968
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC Nameethane;2-(1-methylimidazol-4-yl)acetonitrile
SMILESCC.Cn1cnc(CC#N)c1
InChIInChI=1S/C6H7N3.C2H6/c1-9-4-6(2-3-7)8-5-9;1-2/h4-5H,2H2,1H3;1-2H3
InChIKeyZAFTWSJWAAGYEZ-UHFFFAOYSA-N
XLogP1.51
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(1-methylimidazol-4-yl)acetonitrile?
The IUPAC name of ethane;2-(1-methylimidazol-4-yl)acetonitrile (CID 145259968) is ethane;2-(1-methylimidazol-4-yl)acetonitrile.
What is the SMILES notation for ethane;2-(1-methylimidazol-4-yl)acetonitrile?
The canonical SMILES for ethane;2-(1-methylimidazol-4-yl)acetonitrile is CC.Cn1cnc(CC#N)c1.
What is the InChIKey of ethane;2-(1-methylimidazol-4-yl)acetonitrile?
The InChIKey is ZAFTWSJWAAGYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3.C2H6/c1-9-4-6(2-3-7)8-5-9;1-2/h4-5H,2H2,1H3;1-2H3.
What are the key properties of ethane;2-(1-methylimidazol-4-yl)acetonitrile?
ethane;2-(1-methylimidazol-4-yl)acetonitrile has a molecular weight of 151.21 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(1-methylimidazol-4-yl)acetonitrile is sourced from PubChem (CID 145259968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).