4-nitrooctanenitrile

C8H14N2O2 — CID 15271599

IUPAC4-nitrooctanenitrile
SMILESCCCCC(CCC#N)[N+](=O)[O-]
InChIInChI=1S/C8H14N2O2/c1-2-3-5-8(10(11)12)6-4-7-9/h8H,2-6H2,1H3
InChIKeySFAQLEXSKZSQHY-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.13
Rot. Bonds6

About 4-nitrooctanenitrile

4-nitrooctanenitrile (PubChem CID 15271599) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-nitrooctanenitrile.

Molecular Properties

Compound Name4-nitrooctanenitrile
PubChem CID15271599
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name4-nitrooctanenitrile
SMILESCCCCC(CCC#N)[N+](=O)[O-]
InChIInChI=1S/C8H14N2O2/c1-2-3-5-8(10(11)12)6-4-7-9/h8H,2-6H2,1H3
InChIKeySFAQLEXSKZSQHY-UHFFFAOYSA-N
XLogP2.13
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitrooctanenitrile?
The IUPAC name of 4-nitrooctanenitrile (CID 15271599) is 4-nitrooctanenitrile.
What is the SMILES notation for 4-nitrooctanenitrile?
The canonical SMILES for 4-nitrooctanenitrile is CCCCC(CCC#N)[N+](=O)[O-].
What is the InChIKey of 4-nitrooctanenitrile?
The InChIKey is SFAQLEXSKZSQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-2-3-5-8(10(11)12)6-4-7-9/h8H,2-6H2,1H3.
What are the key properties of 4-nitrooctanenitrile?
4-nitrooctanenitrile has a molecular weight of 170.21 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooctanenitrile is sourced from PubChem (CID 15271599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).