1-nitrocyclooctene

C8H13NO2 — CID 54042772

IUPAC1-nitrocyclooctene
SMILESO=[N+]([O-])C1=CCCCCCC1
InChIInChI=1S/C8H13NO2/c10-9(11)8-6-4-2-1-3-5-7-8/h6H,1-5,7H2
InChIKeyLNMRSKLLRKNZGP-UHFFFAOYSA-N
MW155.20 g/mol
LogP2.50
Rot. Bonds1

About 1-nitrocyclooctene

1-nitrocyclooctene (PubChem CID 54042772) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 1-nitrocyclooctene.

Molecular Properties

Compound Name1-nitrocyclooctene
PubChem CID54042772
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name1-nitrocyclooctene
SMILESO=[N+]([O-])C1=CCCCCCC1
InChIInChI=1S/C8H13NO2/c10-9(11)8-6-4-2-1-3-5-7-8/h6H,1-5,7H2
InChIKeyLNMRSKLLRKNZGP-UHFFFAOYSA-N
XLogP2.50
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-nitrocyclooctene?
The IUPAC name of 1-nitrocyclooctene (CID 54042772) is 1-nitrocyclooctene.
What is the SMILES notation for 1-nitrocyclooctene?
The canonical SMILES for 1-nitrocyclooctene is O=[N+]([O-])C1=CCCCCCC1.
What is the InChIKey of 1-nitrocyclooctene?
The InChIKey is LNMRSKLLRKNZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c10-9(11)8-6-4-2-1-3-5-7-8/h6H,1-5,7H2.
What are the key properties of 1-nitrocyclooctene?
1-nitrocyclooctene has a molecular weight of 155.20 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrocyclooctene is sourced from PubChem (CID 54042772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).