5-(2-nitroethenyl)cyclohexa-1,3-diene

C8H9NO2 — CID 70035465

IUPAC5-(2-nitroethenyl)cyclohexa-1,3-diene
SMILESO=[N+]([O-])C=CC1C=CC=CC1
InChIInChI=1S/C8H9NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-4,6-8H,5H2
InChIKeyNYGXGQJKMAKQHM-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.91
Rot. Bonds2

About 5-(2-nitroethenyl)cyclohexa-1,3-diene

5-(2-nitroethenyl)cyclohexa-1,3-diene (PubChem CID 70035465) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 5-(2-nitroethenyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(2-nitroethenyl)cyclohexa-1,3-diene
PubChem CID70035465
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name5-(2-nitroethenyl)cyclohexa-1,3-diene
SMILESO=[N+]([O-])C=CC1C=CC=CC1
InChIInChI=1S/C8H9NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-4,6-8H,5H2
InChIKeyNYGXGQJKMAKQHM-UHFFFAOYSA-N
XLogP1.91
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.91
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 5-(2-nitroethenyl)cyclohexa-1,3-diene?
The IUPAC name of 5-(2-nitroethenyl)cyclohexa-1,3-diene (CID 70035465) is 5-(2-nitroethenyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(2-nitroethenyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-(2-nitroethenyl)cyclohexa-1,3-diene is O=[N+]([O-])C=CC1C=CC=CC1.
What is the InChIKey of 5-(2-nitroethenyl)cyclohexa-1,3-diene?
The InChIKey is NYGXGQJKMAKQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-4,6-8H,5H2.
What are the key properties of 5-(2-nitroethenyl)cyclohexa-1,3-diene?
5-(2-nitroethenyl)cyclohexa-1,3-diene has a molecular weight of 151.16 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-nitroethenyl)cyclohexa-1,3-diene is sourced from PubChem (CID 70035465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).