1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]imidazole-4,5-dicarbonitrile

C12H14N6O — CID 112595151

IUPAC1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CC(=O)N2CCCNCC2)c1C#N
InChIInChI=1S/C12H14N6O/c13-6-10-11(7-14)18(9-16-10)8-12(19)17-4-1-2-15-3-5-17/h9,15H,1-5,8H2
InChIKeyQEYGSSPEGJMPSW-UHFFFAOYSA-N
MW258.28 g/mol
LogP-0.55
Rot. Bonds2

About 1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]imidazole-4,5-dicarbonitrile

1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]imidazole-4,5-dicarbonitrile (PubChem CID 112595151) has the molecular formula C12H14N6O and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]imidazole-4,5-dicarbonitrile
PubChem CID112595151
Molecular FormulaC12H14N6O
Molecular Weight258.28 g/mol
Exact Mass258.12
IUPAC Name1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CC(=O)N2CCCNCC2)c1C#N
InChIInChI=1S/C12H14N6O/c13-6-10-11(7-14)18(9-16-10)8-12(19)17-4-1-2-15-3-5-17/h9,15H,1-5,8H2
InChIKeyQEYGSSPEGJMPSW-UHFFFAOYSA-N
XLogP-0.55
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]imidazole-4,5-dicarbonitrile (CID 112595151) is 1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]imidazole-4,5-dicarbonitrile is N#Cc1ncn(CC(=O)N2CCCNCC2)c1C#N.
What is the InChIKey of 1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]imidazole-4,5-dicarbonitrile?
The InChIKey is QEYGSSPEGJMPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O/c13-6-10-11(7-14)18(9-16-10)8-12(19)17-4-1-2-15-3-5-17/h9,15H,1-5,8H2.
What are the key properties of 1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]imidazole-4,5-dicarbonitrile?
1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]imidazole-4,5-dicarbonitrile has a molecular weight of 258.28 g/mol, XLogP of -0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).