1-nitrobut-1-enylbenzene

C10H11NO2 — CID 72747434

IUPAC1-nitrobut-1-enylbenzene
SMILESCCC=C(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H11NO2/c1-2-6-10(11(12)13)9-7-4-3-5-8-9/h3-8H,2H2,1H3
InChIKeyZDLZLRWMXATPST-UHFFFAOYSA-N
MW177.20 g/mol
LogP2.71
Rot. Bonds3

About 1-nitrobut-1-enylbenzene

1-nitrobut-1-enylbenzene (PubChem CID 72747434) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 1-nitrobut-1-enylbenzene.

Molecular Properties

Compound Name1-nitrobut-1-enylbenzene
PubChem CID72747434
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name1-nitrobut-1-enylbenzene
SMILESCCC=C(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H11NO2/c1-2-6-10(11(12)13)9-7-4-3-5-8-9/h3-8H,2H2,1H3
InChIKeyZDLZLRWMXATPST-UHFFFAOYSA-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 1-nitrobut-1-enylbenzene?
The IUPAC name of 1-nitrobut-1-enylbenzene (CID 72747434) is 1-nitrobut-1-enylbenzene.
What is the SMILES notation for 1-nitrobut-1-enylbenzene?
The canonical SMILES for 1-nitrobut-1-enylbenzene is CCC=C(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 1-nitrobut-1-enylbenzene?
The InChIKey is ZDLZLRWMXATPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-2-6-10(11(12)13)9-7-4-3-5-8-9/h3-8H,2H2,1H3.
What are the key properties of 1-nitrobut-1-enylbenzene?
1-nitrobut-1-enylbenzene 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 1-nitrobut-1-enylbenzene is sourced from PubChem (CID 72747434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).