(2-Nitro-2-propenyl)benzene

C9H9NO2 — CID 575754

IUPAC2-nitroprop-2-enylbenzene
SMILESC=C(CC1=CC=CC=C1)[N+](=O)[O-]
InChIInChI=1S/C9H9NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6H,1,7H2
InChIKeyIOLFAUFETSIJDP-UHFFFAOYSA-N
MW163.17 g/mol
LogP2.60
Rot. Bonds2

About (2-Nitro-2-propenyl)benzene

(2-Nitro-2-propenyl)benzene (PubChem CID 575754) has the molecular formula C9H9NO2 and a molecular weight of 163.17 g/mol. Its IUPAC name is 2-nitroprop-2-enylbenzene.

Molecular Properties

Compound Name(2-Nitro-2-propenyl)benzene
PubChem CID575754
Molecular FormulaC9H9NO2
Molecular Weight163.17 g/mol
Exact Mass163.06
IUPAC Name2-nitroprop-2-enylbenzene
SMILESC=C(CC1=CC=CC=C1)[N+](=O)[O-]
InChIInChI=1S/C9H9NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6H,1,7H2
InChIKeyIOLFAUFETSIJDP-UHFFFAOYSA-N
XLogP2.60
TPSA45.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity177

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 52.60
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 (2-Nitro-2-propenyl)benzene?
The IUPAC name of (2-Nitro-2-propenyl)benzene (CID 575754) is 2-nitroprop-2-enylbenzene.
What is the SMILES notation for (2-Nitro-2-propenyl)benzene?
The canonical SMILES for (2-Nitro-2-propenyl)benzene is C=C(CC1=CC=CC=C1)[N+](=O)[O-].
What is the InChIKey of (2-Nitro-2-propenyl)benzene?
The InChIKey is IOLFAUFETSIJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6H,1,7H2.
What are the key properties of (2-Nitro-2-propenyl)benzene?
(2-Nitro-2-propenyl)benzene has a molecular weight of 163.17 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-Nitro-2-propenyl)benzene is sourced from PubChem (CID 575754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).