2-(4,9-diaminonon-2-enylidene)propanedinitrile

C12H18N4 — CID 57231567

IUPAC2-(4,9-diaminonon-2-enylidene)propanedinitrile
SMILESN#CC(C#N)=CC=CC(N)CCCCCN
InChIInChI=1S/C12H18N4/c13-8-3-1-2-6-12(16)7-4-5-11(9-14)10-15/h4-5,7,12H,1-3,6,8,13,16H2
InChIKeyIPXYCEXKPPPXRR-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.36
Rot. Bonds7

About 2-(4,9-diaminonon-2-enylidene)propanedinitrile

2-(4,9-diaminonon-2-enylidene)propanedinitrile (PubChem CID 57231567) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-(4,9-diaminonon-2-enylidene)propanedinitrile.

Molecular Properties

Compound Name2-(4,9-diaminonon-2-enylidene)propanedinitrile
PubChem CID57231567
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name2-(4,9-diaminonon-2-enylidene)propanedinitrile
SMILESN#CC(C#N)=CC=CC(N)CCCCCN
InChIInChI=1S/C12H18N4/c13-8-3-1-2-6-12(16)7-4-5-11(9-14)10-15/h4-5,7,12H,1-3,6,8,13,16H2
InChIKeyIPXYCEXKPPPXRR-UHFFFAOYSA-N
XLogP1.36
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,9-diaminonon-2-enylidene)propanedinitrile?
The IUPAC name of 2-(4,9-diaminonon-2-enylidene)propanedinitrile (CID 57231567) is 2-(4,9-diaminonon-2-enylidene)propanedinitrile.
What is the SMILES notation for 2-(4,9-diaminonon-2-enylidene)propanedinitrile?
The canonical SMILES for 2-(4,9-diaminonon-2-enylidene)propanedinitrile is N#CC(C#N)=CC=CC(N)CCCCCN.
What is the InChIKey of 2-(4,9-diaminonon-2-enylidene)propanedinitrile?
The InChIKey is IPXYCEXKPPPXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c13-8-3-1-2-6-12(16)7-4-5-11(9-14)10-15/h4-5,7,12H,1-3,6,8,13,16H2.
What are the key properties of 2-(4,9-diaminonon-2-enylidene)propanedinitrile?
2-(4,9-diaminonon-2-enylidene)propanedinitrile has a molecular weight of 218.30 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,9-diaminonon-2-enylidene)propanedinitrile is sourced from PubChem (CID 57231567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).