2-(1-ethyl-1-methyl-5,6-dihydrobenzimidazol-1-ium-2-yl)acetonitrile

C12H16N3+ — CID 123359022

IUPAC2-(1-ethyl-1-methyl-5,6-dihydrobenzimidazol-1-ium-2-yl)acetonitrile
SMILESCC[N+]1(C)C2=CCCC=C2N=C1CC#N
InChIInChI=1S/C12H16N3/c1-3-15(2)11-7-5-4-6-10(11)14-12(15)8-9-13/h6-7H,3-5,8H2,1-2H3/q+1
InChIKeyPRSQFVPPGYDIPX-UHFFFAOYSA-N
MW202.28 g/mol
LogP2.34
Rot. Bonds2

About 2-(1-ethyl-1-methyl-5,6-dihydrobenzimidazol-1-ium-2-yl)acetonitrile

2-(1-ethyl-1-methyl-5,6-dihydrobenzimidazol-1-ium-2-yl)acetonitrile (PubChem CID 123359022) has the molecular formula C12H16N3+ and a molecular weight of 202.28 g/mol. Its IUPAC name is 2-(1-ethyl-1-methyl-5,6-dihydrobenzimidazol-1-ium-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-ethyl-1-methyl-5,6-dihydrobenzimidazol-1-ium-2-yl)acetonitrile
PubChem CID123359022
Molecular FormulaC12H16N3+
Molecular Weight202.28 g/mol
Exact Mass202.13
IUPAC Name2-(1-ethyl-1-methyl-5,6-dihydrobenzimidazol-1-ium-2-yl)acetonitrile
SMILESCC[N+]1(C)C2=CCCC=C2N=C1CC#N
InChIInChI=1S/C12H16N3/c1-3-15(2)11-7-5-4-6-10(11)14-12(15)8-9-13/h6-7H,3-5,8H2,1-2H3/q+1
InChIKeyPRSQFVPPGYDIPX-UHFFFAOYSA-N
XLogP2.34
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(1,1-Difluoroethyl)-1-methyl-5,6-dihydrobenzimidazole;ethane
CID 169159777
1,2,3-Trimethyl-5,6-dihydrobenzimidazol-3-ium
CID 59289989
2-Ethyl-1-methyl-5,6-dihydrobenzimidazole
CID 134342627
2-Ethyl-1-propan-2-yl-3a,7a-dihydrobenzimidazole
CID 138525825
Ethane;2-ethyl-1-propyl-3a,7a-dihydrobenzimidazole
CID 142020205
1,2-Dimethyl-5,6-dihydrobenzimidazole
CID 142910084
N-[3-(5,6-dihydrobenzimidazol-1-yl)-3-methylbutylidene]-N'-methylethanimidamide
CID 146244019
1-Ethyl-2-methyl-5,6-dihydrobenzimidazole
CID 147734010
2,3-Dimethyl-3a,4-dihydrobenzimidazole
CID 147769948
2-Ethyl-1-propyl-3a,7a-dihydrobenzimidazole
CID 142020206

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-1-methyl-5,6-dihydrobenzimidazol-1-ium-2-yl)acetonitrile?
The IUPAC name of 2-(1-ethyl-1-methyl-5,6-dihydrobenzimidazol-1-ium-2-yl)acetonitrile (CID 123359022) is 2-(1-ethyl-1-methyl-5,6-dihydrobenzimidazol-1-ium-2-yl)acetonitrile.
What is the SMILES notation for 2-(1-ethyl-1-methyl-5,6-dihydrobenzimidazol-1-ium-2-yl)acetonitrile?
The canonical SMILES for 2-(1-ethyl-1-methyl-5,6-dihydrobenzimidazol-1-ium-2-yl)acetonitrile is CC[N+]1(C)C2=CCCC=C2N=C1CC#N.
What is the InChIKey of 2-(1-ethyl-1-methyl-5,6-dihydrobenzimidazol-1-ium-2-yl)acetonitrile?
The InChIKey is PRSQFVPPGYDIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N3/c1-3-15(2)11-7-5-4-6-10(11)14-12(15)8-9-13/h6-7H,3-5,8H2,1-2H3/q+1.
What are the key properties of 2-(1-ethyl-1-methyl-5,6-dihydrobenzimidazol-1-ium-2-yl)acetonitrile?
2-(1-ethyl-1-methyl-5,6-dihydrobenzimidazol-1-ium-2-yl)acetonitrile has a molecular weight of 202.28 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-1-methyl-5,6-dihydrobenzimidazol-1-ium-2-yl)acetonitrile is sourced from PubChem (CID 123359022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).