1-(5-amino-5-cyanohexyl)imidazole-4,5-dicarbonitrile

C12H14N6 — CID 112595359

IUPAC1-(5-amino-5-cyanohexyl)imidazole-4,5-dicarbonitrile
SMILESCC(N)(C#N)CCCCn1cnc(C#N)c1C#N
InChIInChI=1S/C12H14N6/c1-12(16,8-15)4-2-3-5-18-9-17-10(6-13)11(18)7-14/h9H,2-5,16H2,1H3
InChIKeySESCSABONFAYMI-UHFFFAOYSA-N
MW242.29 g/mol
LogP1.04
Rot. Bonds5

About 1-(5-amino-5-cyanohexyl)imidazole-4,5-dicarbonitrile

1-(5-amino-5-cyanohexyl)imidazole-4,5-dicarbonitrile (PubChem CID 112595359) has the molecular formula C12H14N6 and a molecular weight of 242.29 g/mol. Its IUPAC name is 1-(5-amino-5-cyanohexyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(5-amino-5-cyanohexyl)imidazole-4,5-dicarbonitrile
PubChem CID112595359
Molecular FormulaC12H14N6
Molecular Weight242.29 g/mol
Exact Mass242.13
IUPAC Name1-(5-amino-5-cyanohexyl)imidazole-4,5-dicarbonitrile
SMILESCC(N)(C#N)CCCCn1cnc(C#N)c1C#N
InChIInChI=1S/C12H14N6/c1-12(16,8-15)4-2-3-5-18-9-17-10(6-13)11(18)7-14/h9H,2-5,16H2,1H3
InChIKeySESCSABONFAYMI-UHFFFAOYSA-N
XLogP1.04
TPSA115.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-5-cyanohexyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(5-amino-5-cyanohexyl)imidazole-4,5-dicarbonitrile (CID 112595359) is 1-(5-amino-5-cyanohexyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(5-amino-5-cyanohexyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(5-amino-5-cyanohexyl)imidazole-4,5-dicarbonitrile is CC(N)(C#N)CCCCn1cnc(C#N)c1C#N.
What is the InChIKey of 1-(5-amino-5-cyanohexyl)imidazole-4,5-dicarbonitrile?
The InChIKey is SESCSABONFAYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6/c1-12(16,8-15)4-2-3-5-18-9-17-10(6-13)11(18)7-14/h9H,2-5,16H2,1H3.
What are the key properties of 1-(5-amino-5-cyanohexyl)imidazole-4,5-dicarbonitrile?
1-(5-amino-5-cyanohexyl)imidazole-4,5-dicarbonitrile has a molecular weight of 242.29 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-5-cyanohexyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).