2-tert-butyl-1-nitro-4-phenylbenzene

C16H17NO2 — CID 3018022

IUPAC2-tert-butyl-1-nitro-4-phenylbenzene
SMILESCC(C)(C)c1cc(-c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H17NO2/c1-16(2,3)14-11-13(9-10-15(14)17(18)19)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeyOJGOKBGRPKCDBD-UHFFFAOYSA-N
MW255.32 g/mol
LogP4.56
Rot. Bonds2

About 2-tert-butyl-1-nitro-4-phenylbenzene

2-tert-butyl-1-nitro-4-phenylbenzene (PubChem CID 3018022) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-tert-butyl-1-nitro-4-phenylbenzene.

Molecular Properties

Compound Name2-tert-butyl-1-nitro-4-phenylbenzene
PubChem CID3018022
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name2-tert-butyl-1-nitro-4-phenylbenzene
SMILESCC(C)(C)c1cc(-c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H17NO2/c1-16(2,3)14-11-13(9-10-15(14)17(18)19)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeyOJGOKBGRPKCDBD-UHFFFAOYSA-N
XLogP4.56
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 54.56
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-tert-butyl-1-nitro-4-phenylbenzene?
The IUPAC name of 2-tert-butyl-1-nitro-4-phenylbenzene (CID 3018022) is 2-tert-butyl-1-nitro-4-phenylbenzene.
What is the SMILES notation for 2-tert-butyl-1-nitro-4-phenylbenzene?
The canonical SMILES for 2-tert-butyl-1-nitro-4-phenylbenzene is CC(C)(C)c1cc(-c2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-tert-butyl-1-nitro-4-phenylbenzene?
The InChIKey is OJGOKBGRPKCDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-16(2,3)14-11-13(9-10-15(14)17(18)19)12-7-5-4-6-8-12/h4-11H,1-3H3.
What are the key properties of 2-tert-butyl-1-nitro-4-phenylbenzene?
2-tert-butyl-1-nitro-4-phenylbenzene has a molecular weight of 255.32 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-nitro-4-phenylbenzene is sourced from PubChem (CID 3018022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).