bicyclo[2.2.0]hexa-1,3,5-triene;1-ethynyl-2-nitro-3-propylbenzene

C17H15NO2 — CID 175112380

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;1-ethynyl-2-nitro-3-propylbenzene
SMILESC#Cc1cccc(CCC)c1[N+](=O)[O-].c1cc2ccc1-2
InChIInChI=1S/C11H11NO2.C6H4/c1-3-6-10-8-5-7-9(4-2)11(10)12(13)14;1-2-6-4-3-5(1)6/h2,5,7-8H,3,6H2,1H3;1-4H
InChIKeyIDGFJBCABQBEOG-UHFFFAOYSA-N
MW265.31 g/mol
LogP4.20
Rot. Bonds3

About bicyclo[2.2.0]hexa-1,3,5-triene;1-ethynyl-2-nitro-3-propylbenzene

bicyclo[2.2.0]hexa-1,3,5-triene;1-ethynyl-2-nitro-3-propylbenzene (PubChem CID 175112380) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;1-ethynyl-2-nitro-3-propylbenzene.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;1-ethynyl-2-nitro-3-propylbenzene
PubChem CID175112380
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;1-ethynyl-2-nitro-3-propylbenzene
SMILESC#Cc1cccc(CCC)c1[N+](=O)[O-].c1cc2ccc1-2
InChIInChI=1S/C11H11NO2.C6H4/c1-3-6-10-8-5-7-9(4-2)11(10)12(13)14;1-2-6-4-3-5(1)6/h2,5,7-8H,3,6H2,1H3;1-4H
InChIKeyIDGFJBCABQBEOG-UHFFFAOYSA-N
XLogP4.20
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 54.20
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;1-ethynyl-2-nitro-3-propylbenzene?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;1-ethynyl-2-nitro-3-propylbenzene (CID 175112380) is bicyclo[2.2.0]hexa-1,3,5-triene;1-ethynyl-2-nitro-3-propylbenzene.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;1-ethynyl-2-nitro-3-propylbenzene?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;1-ethynyl-2-nitro-3-propylbenzene is C#Cc1cccc(CCC)c1[N+](=O)[O-].c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;1-ethynyl-2-nitro-3-propylbenzene?
The InChIKey is IDGFJBCABQBEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2.C6H4/c1-3-6-10-8-5-7-9(4-2)11(10)12(13)14;1-2-6-4-3-5(1)6/h2,5,7-8H,3,6H2,1H3;1-4H.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;1-ethynyl-2-nitro-3-propylbenzene?
bicyclo[2.2.0]hexa-1,3,5-triene;1-ethynyl-2-nitro-3-propylbenzene has a molecular weight of 265.31 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;1-ethynyl-2-nitro-3-propylbenzene is sourced from PubChem (CID 175112380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).