1-(4-tert-butylphenyl)-3-nitrobenzene

C16H17NO2 — CID 67097835

IUPAC1-(4-tert-butylphenyl)-3-nitrobenzene
SMILESCC(C)(C)c1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H17NO2/c1-16(2,3)14-9-7-12(8-10-14)13-5-4-6-15(11-13)17(18)19/h4-11H,1-3H3
InChIKeyZKEKGUWBULTZDY-UHFFFAOYSA-N
MW255.32 g/mol
LogP4.56
Rot. Bonds2

About 1-(4-tert-butylphenyl)-3-nitrobenzene

1-(4-tert-butylphenyl)-3-nitrobenzene (PubChem CID 67097835) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-nitrobenzene.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-nitrobenzene
PubChem CID67097835
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name1-(4-tert-butylphenyl)-3-nitrobenzene
SMILESCC(C)(C)c1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H17NO2/c1-16(2,3)14-9-7-12(8-10-14)13-5-4-6-15(11-13)17(18)19/h4-11H,1-3H3
InChIKeyZKEKGUWBULTZDY-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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Related Compounds

1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
1-tert-butyl-3-(4-nitrophenyl)benzene
CID 165476956
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
N-[(4-tert-butylphenyl)methyl]-3-nitroaniline
CID 43425281
CID 102158054
CID 102158054
formic acid;1-nitro-3-phenylbenzene
CID 158057338
2-fluoro-1-methyl-4-(3-nitrophenyl)benzene
CID 70699657
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
3-tert-butyl-1-methyl-5-(3-nitrophenyl)pyrazole
CID 154682928
2-tert-butyl-4-chloro-6-(3-nitrophenyl)pyrimidine
CID 80952591
2-tert-butyl-6-(3-nitrophenyl)pyrimidin-4-amine
CID 80951953

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-nitrobenzene?
The IUPAC name of 1-(4-tert-butylphenyl)-3-nitrobenzene (CID 67097835) is 1-(4-tert-butylphenyl)-3-nitrobenzene.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-nitrobenzene?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-nitrobenzene is CC(C)(C)c1ccc(-c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-nitrobenzene?
The InChIKey is ZKEKGUWBULTZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-16(2,3)14-9-7-12(8-10-14)13-5-4-6-15(11-13)17(18)19/h4-11H,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-nitrobenzene?
1-(4-tert-butylphenyl)-3-nitrobenzene 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 1-(4-tert-butylphenyl)-3-nitrobenzene is sourced from PubChem (CID 67097835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).