1-tert-butyl-3-nitro-5-pentylbenzene

C15H23NO2 — CID 70646224

IUPAC1-tert-butyl-3-nitro-5-pentylbenzene
SMILESCCCCCc1cc([N+](=O)[O-])cc(C(C)(C)C)c1
InChIInChI=1S/C15H23NO2/c1-5-6-7-8-12-9-13(15(2,3)4)11-14(10-12)16(17)18/h9-11H,5-8H2,1-4H3
InChIKeyHMIRRFWBKSONER-UHFFFAOYSA-N
MW249.35 g/mol
LogP4.62
Rot. Bonds5

About 1-tert-butyl-3-nitro-5-pentylbenzene

1-tert-butyl-3-nitro-5-pentylbenzene (PubChem CID 70646224) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 1-tert-butyl-3-nitro-5-pentylbenzene.

Molecular Properties

Compound Name1-tert-butyl-3-nitro-5-pentylbenzene
PubChem CID70646224
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name1-tert-butyl-3-nitro-5-pentylbenzene
SMILESCCCCCc1cc([N+](=O)[O-])cc(C(C)(C)C)c1
InChIInChI=1S/C15H23NO2/c1-5-6-7-8-12-9-13(15(2,3)4)11-14(10-12)16(17)18/h9-11H,5-8H2,1-4H3
InChIKeyHMIRRFWBKSONER-UHFFFAOYSA-N
XLogP4.62
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-tert-butyl-3-nitro-5-pentylbenzene?
The IUPAC name of 1-tert-butyl-3-nitro-5-pentylbenzene (CID 70646224) is 1-tert-butyl-3-nitro-5-pentylbenzene.
What is the SMILES notation for 1-tert-butyl-3-nitro-5-pentylbenzene?
The canonical SMILES for 1-tert-butyl-3-nitro-5-pentylbenzene is CCCCCc1cc([N+](=O)[O-])cc(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-nitro-5-pentylbenzene?
The InChIKey is HMIRRFWBKSONER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-6-7-8-12-9-13(15(2,3)4)11-14(10-12)16(17)18/h9-11H,5-8H2,1-4H3.
What are the key properties of 1-tert-butyl-3-nitro-5-pentylbenzene?
1-tert-butyl-3-nitro-5-pentylbenzene has a molecular weight of 249.35 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-nitro-5-pentylbenzene is sourced from PubChem (CID 70646224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).