[(E)-1-nitroprop-1-enyl]benzene

C9H9NO2 — CID 5382473

IUPAC[(E)-1-nitroprop-1-enyl]benzene
SMILESC/C=C(\c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H9NO2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h2-7H,1H3/b9-2+
InChIKeyCOMOEDSRBFJHCS-XNWCZRBMSA-N
MW163.18 g/mol
LogP2.32
Rot. Bonds2

About [(E)-1-nitroprop-1-enyl]benzene

[(E)-1-nitroprop-1-enyl]benzene (PubChem CID 5382473) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is [(E)-1-nitroprop-1-enyl]benzene.

Molecular Properties

Compound Name[(E)-1-nitroprop-1-enyl]benzene
PubChem CID5382473
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name[(E)-1-nitroprop-1-enyl]benzene
SMILESC/C=C(\c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H9NO2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h2-7H,1H3/b9-2+
InChIKeyCOMOEDSRBFJHCS-XNWCZRBMSA-N
XLogP2.32
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 52.32
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)-1-nitroprop-1-enyl]benzene?
The IUPAC name of [(E)-1-nitroprop-1-enyl]benzene (CID 5382473) is [(E)-1-nitroprop-1-enyl]benzene.
What is the SMILES notation for [(E)-1-nitroprop-1-enyl]benzene?
The canonical SMILES for [(E)-1-nitroprop-1-enyl]benzene is C/C=C(\c1ccccc1)[N+](=O)[O-].
What is the InChIKey of [(E)-1-nitroprop-1-enyl]benzene?
The InChIKey is COMOEDSRBFJHCS-XNWCZRBMSA-N. The full InChI is InChI=1S/C9H9NO2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h2-7H,1H3/b9-2+.
What are the key properties of [(E)-1-nitroprop-1-enyl]benzene?
[(E)-1-nitroprop-1-enyl]benzene has a molecular weight of 163.18 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-nitroprop-1-enyl]benzene is sourced from PubChem (CID 5382473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).