4-(2-iminocyclopentanecarboximidoyl)benzonitrile

C13H13N3 — CID 123457730

IUPAC4-(2-iminocyclopentanecarboximidoyl)benzonitrile
SMILES[H]/N=C(\c1ccc(C#N)cc1)C1CCC/C1=N\[H]
InChIInChI=1S/C13H13N3/c14-8-9-4-6-10(7-5-9)13(16)11-2-1-3-12(11)15/h4-7,11,15-16H,1-3H2/b15-12+,16-13+
InChIKeyHSGIUUCMAWPTSX-WSGPNKEYSA-N
MW211.27 g/mol
LogP2.75
Rot. Bonds2

About 4-(2-iminocyclopentanecarboximidoyl)benzonitrile

4-(2-iminocyclopentanecarboximidoyl)benzonitrile (PubChem CID 123457730) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 4-(2-iminocyclopentanecarboximidoyl)benzonitrile.

Molecular Properties

Compound Name4-(2-iminocyclopentanecarboximidoyl)benzonitrile
PubChem CID123457730
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name4-(2-iminocyclopentanecarboximidoyl)benzonitrile
SMILES[H]/N=C(\c1ccc(C#N)cc1)C1CCC/C1=N\[H]
InChIInChI=1S/C13H13N3/c14-8-9-4-6-10(7-5-9)13(16)11-2-1-3-12(11)15/h4-7,11,15-16H,1-3H2/b15-12+,16-13+
InChIKeyHSGIUUCMAWPTSX-WSGPNKEYSA-N
XLogP2.75
TPSA71.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-iminocyclopentanecarboximidoyl)benzonitrile?
The IUPAC name of 4-(2-iminocyclopentanecarboximidoyl)benzonitrile (CID 123457730) is 4-(2-iminocyclopentanecarboximidoyl)benzonitrile.
What is the SMILES notation for 4-(2-iminocyclopentanecarboximidoyl)benzonitrile?
The canonical SMILES for 4-(2-iminocyclopentanecarboximidoyl)benzonitrile is [H]/N=C(\c1ccc(C#N)cc1)C1CCC/C1=N\[H].
What is the InChIKey of 4-(2-iminocyclopentanecarboximidoyl)benzonitrile?
The InChIKey is HSGIUUCMAWPTSX-WSGPNKEYSA-N. The full InChI is InChI=1S/C13H13N3/c14-8-9-4-6-10(7-5-9)13(16)11-2-1-3-12(11)15/h4-7,11,15-16H,1-3H2/b15-12+,16-13+.
What are the key properties of 4-(2-iminocyclopentanecarboximidoyl)benzonitrile?
4-(2-iminocyclopentanecarboximidoyl)benzonitrile has a molecular weight of 211.27 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-iminocyclopentanecarboximidoyl)benzonitrile is sourced from PubChem (CID 123457730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).