[(E)-2-nitrobut-1-enyl]benzene

C10H11NO2 — CID 5355004

IUPAC[(E)-2-nitrobut-1-enyl]benzene
SMILESCC/C(=C\c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H11NO2/c1-2-10(11(12)13)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+
InChIKeyZWVYQTKQQAYACO-CSKARUKUSA-N
MW177.20 g/mol
LogP2.71
Rot. Bonds3

About [(E)-2-nitrobut-1-enyl]benzene

[(E)-2-nitrobut-1-enyl]benzene (PubChem CID 5355004) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is [(E)-2-nitrobut-1-enyl]benzene.

Molecular Properties

Compound Name[(E)-2-nitrobut-1-enyl]benzene
PubChem CID5355004
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name[(E)-2-nitrobut-1-enyl]benzene
SMILESCC/C(=C\c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H11NO2/c1-2-10(11(12)13)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+
InChIKeyZWVYQTKQQAYACO-CSKARUKUSA-N
XLogP2.71
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 52.71
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 [(E)-2-nitrobut-1-enyl]benzene?
The IUPAC name of [(E)-2-nitrobut-1-enyl]benzene (CID 5355004) is [(E)-2-nitrobut-1-enyl]benzene.
What is the SMILES notation for [(E)-2-nitrobut-1-enyl]benzene?
The canonical SMILES for [(E)-2-nitrobut-1-enyl]benzene is CC/C(=C\c1ccccc1)[N+](=O)[O-].
What is the InChIKey of [(E)-2-nitrobut-1-enyl]benzene?
The InChIKey is ZWVYQTKQQAYACO-CSKARUKUSA-N. The full InChI is InChI=1S/C10H11NO2/c1-2-10(11(12)13)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+.
What are the key properties of [(E)-2-nitrobut-1-enyl]benzene?
[(E)-2-nitrobut-1-enyl]benzene has a molecular weight of 177.20 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-nitrobut-1-enyl]benzene is sourced from PubChem (CID 5355004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).