2-chloro-1,3-diethyl-2H-benzimidazole-5-carbonitrile

C12H14ClN3 — CID 67082036

IUPAC2-chloro-1,3-diethyl-2H-benzimidazole-5-carbonitrile
SMILESCCN1c2ccc(C#N)cc2N(CC)C1Cl
InChIInChI=1S/C12H14ClN3/c1-3-15-10-6-5-9(8-14)7-11(10)16(4-2)12(15)13/h5-7,12H,3-4H2,1-2H3
InChIKeyASLTZSZPCJAIAH-UHFFFAOYSA-N
MW235.72 g/mol
LogP2.75
Rot. Bonds2

About 2-chloro-1,3-diethyl-2H-benzimidazole-5-carbonitrile

2-chloro-1,3-diethyl-2H-benzimidazole-5-carbonitrile (PubChem CID 67082036) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 2-chloro-1,3-diethyl-2H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-chloro-1,3-diethyl-2H-benzimidazole-5-carbonitrile
PubChem CID67082036
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name2-chloro-1,3-diethyl-2H-benzimidazole-5-carbonitrile
SMILESCCN1c2ccc(C#N)cc2N(CC)C1Cl
InChIInChI=1S/C12H14ClN3/c1-3-15-10-6-5-9(8-14)7-11(10)16(4-2)12(15)13/h5-7,12H,3-4H2,1-2H3
InChIKeyASLTZSZPCJAIAH-UHFFFAOYSA-N
XLogP2.75
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-diethyl-2H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-chloro-1,3-diethyl-2H-benzimidazole-5-carbonitrile (CID 67082036) is 2-chloro-1,3-diethyl-2H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-chloro-1,3-diethyl-2H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-chloro-1,3-diethyl-2H-benzimidazole-5-carbonitrile is CCN1c2ccc(C#N)cc2N(CC)C1Cl.
What is the InChIKey of 2-chloro-1,3-diethyl-2H-benzimidazole-5-carbonitrile?
The InChIKey is ASLTZSZPCJAIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-3-15-10-6-5-9(8-14)7-11(10)16(4-2)12(15)13/h5-7,12H,3-4H2,1-2H3.
What are the key properties of 2-chloro-1,3-diethyl-2H-benzimidazole-5-carbonitrile?
2-chloro-1,3-diethyl-2H-benzimidazole-5-carbonitrile has a molecular weight of 235.72 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-diethyl-2H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 67082036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).