1,2,4,5-tetraethyl-3-nitronaphthalene

C18H23NO2 — CID 67738439

IUPAC1,2,4,5-tetraethyl-3-nitronaphthalene
SMILESCCc1c([N+](=O)[O-])c(CC)c2c(CC)cccc2c1CC
InChIInChI=1S/C18H23NO2/c1-5-12-10-9-11-16-13(6-2)14(7-3)18(19(20)21)15(8-4)17(12)16/h9-11H,5-8H2,1-4H3
InChIKeyWETSYMOCBVVAHL-UHFFFAOYSA-N
MW285.39 g/mol
LogP5.00
Rot. Bonds5

About 1,2,4,5-tetraethyl-3-nitronaphthalene

1,2,4,5-tetraethyl-3-nitronaphthalene (PubChem CID 67738439) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 1,2,4,5-tetraethyl-3-nitronaphthalene.

Molecular Properties

Compound Name1,2,4,5-tetraethyl-3-nitronaphthalene
PubChem CID67738439
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name1,2,4,5-tetraethyl-3-nitronaphthalene
SMILESCCc1c([N+](=O)[O-])c(CC)c2c(CC)cccc2c1CC
InChIInChI=1S/C18H23NO2/c1-5-12-10-9-11-16-13(6-2)14(7-3)18(19(20)21)15(8-4)17(12)16/h9-11H,5-8H2,1-4H3
InChIKeyWETSYMOCBVVAHL-UHFFFAOYSA-N
XLogP5.00
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 55.00
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 1,2,4,5-tetraethyl-3-nitronaphthalene?
The IUPAC name of 1,2,4,5-tetraethyl-3-nitronaphthalene (CID 67738439) is 1,2,4,5-tetraethyl-3-nitronaphthalene.
What is the SMILES notation for 1,2,4,5-tetraethyl-3-nitronaphthalene?
The canonical SMILES for 1,2,4,5-tetraethyl-3-nitronaphthalene is CCc1c([N+](=O)[O-])c(CC)c2c(CC)cccc2c1CC.
What is the InChIKey of 1,2,4,5-tetraethyl-3-nitronaphthalene?
The InChIKey is WETSYMOCBVVAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-5-12-10-9-11-16-13(6-2)14(7-3)18(19(20)21)15(8-4)17(12)16/h9-11H,5-8H2,1-4H3.
What are the key properties of 1,2,4,5-tetraethyl-3-nitronaphthalene?
1,2,4,5-tetraethyl-3-nitronaphthalene has a molecular weight of 285.39 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetraethyl-3-nitronaphthalene is sourced from PubChem (CID 67738439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).