pentane-1,1,1,5-tetracarbonitrile

C9H8N4 — CID 175541123

IUPACpentane-1,1,1,5-tetracarbonitrile
SMILESN#CCCCCC(C#N)(C#N)C#N
InChIInChI=1S/C9H8N4/c10-5-3-1-2-4-9(6-11,7-12)8-13/h1-4H2
InChIKeyLLRMNLPZKDPVQB-UHFFFAOYSA-N
MW172.19 g/mol
LogP1.63
Rot. Bonds4

About pentane-1,1,1,5-tetracarbonitrile

pentane-1,1,1,5-tetracarbonitrile (PubChem CID 175541123) has the molecular formula C9H8N4 and a molecular weight of 172.19 g/mol. Its IUPAC name is pentane-1,1,1,5-tetracarbonitrile.

Molecular Properties

Compound Namepentane-1,1,1,5-tetracarbonitrile
PubChem CID175541123
Molecular FormulaC9H8N4
Molecular Weight172.19 g/mol
Exact Mass172.07
IUPAC Namepentane-1,1,1,5-tetracarbonitrile
SMILESN#CCCCCC(C#N)(C#N)C#N
InChIInChI=1S/C9H8N4/c10-5-3-1-2-4-9(6-11,7-12)8-13/h1-4H2
InChIKeyLLRMNLPZKDPVQB-UHFFFAOYSA-N
XLogP1.63
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 pentane-1,1,1,5-tetracarbonitrile?
The IUPAC name of pentane-1,1,1,5-tetracarbonitrile (CID 175541123) is pentane-1,1,1,5-tetracarbonitrile.
What is the SMILES notation for pentane-1,1,1,5-tetracarbonitrile?
The canonical SMILES for pentane-1,1,1,5-tetracarbonitrile is N#CCCCCC(C#N)(C#N)C#N.
What is the InChIKey of pentane-1,1,1,5-tetracarbonitrile?
The InChIKey is LLRMNLPZKDPVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4/c10-5-3-1-2-4-9(6-11,7-12)8-13/h1-4H2.
What are the key properties of pentane-1,1,1,5-tetracarbonitrile?
pentane-1,1,1,5-tetracarbonitrile has a molecular weight of 172.19 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-1,1,1,5-tetracarbonitrile is sourced from PubChem (CID 175541123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).