1-nitro-2-pent-1-en-3-ylbenzene

C11H13NO2 — CID 72796035

IUPAC1-nitro-2-pent-1-en-3-ylbenzene
SMILESC=CC(CC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO2/c1-3-9(4-2)10-7-5-6-8-11(10)12(13)14/h3,5-9H,1,4H2,2H3
InChIKeyZSKCKZCLAXCBQH-UHFFFAOYSA-N
MW191.23 g/mol
LogP3.27
Rot. Bonds4

About 1-nitro-2-pent-1-en-3-ylbenzene

1-nitro-2-pent-1-en-3-ylbenzene (PubChem CID 72796035) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-nitro-2-pent-1-en-3-ylbenzene.

Molecular Properties

Compound Name1-nitro-2-pent-1-en-3-ylbenzene
PubChem CID72796035
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1-nitro-2-pent-1-en-3-ylbenzene
SMILESC=CC(CC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO2/c1-3-9(4-2)10-7-5-6-8-11(10)12(13)14/h3,5-9H,1,4H2,2H3
InChIKeyZSKCKZCLAXCBQH-UHFFFAOYSA-N
XLogP3.27
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-nitro-2-pent-1-en-3-ylbenzene?
The IUPAC name of 1-nitro-2-pent-1-en-3-ylbenzene (CID 72796035) is 1-nitro-2-pent-1-en-3-ylbenzene.
What is the SMILES notation for 1-nitro-2-pent-1-en-3-ylbenzene?
The canonical SMILES for 1-nitro-2-pent-1-en-3-ylbenzene is C=CC(CC)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-nitro-2-pent-1-en-3-ylbenzene?
The InChIKey is ZSKCKZCLAXCBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-3-9(4-2)10-7-5-6-8-11(10)12(13)14/h3,5-9H,1,4H2,2H3.
What are the key properties of 1-nitro-2-pent-1-en-3-ylbenzene?
1-nitro-2-pent-1-en-3-ylbenzene has a molecular weight of 191.23 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-pent-1-en-3-ylbenzene is sourced from PubChem (CID 72796035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).