1-tert-butyl-3-(4-nitrophenyl)benzene

C16H17NO2 — CID 165476956

IUPAC1-tert-butyl-3-(4-nitrophenyl)benzene
SMILESCC(C)(C)c1cccc(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H17NO2/c1-16(2,3)14-6-4-5-13(11-14)12-7-9-15(10-8-12)17(18)19/h4-11H,1-3H3
InChIKeyQFLDHEUSWPVNNY-UHFFFAOYSA-N
MW255.32 g/mol
LogP4.56
Rot. Bonds2

About 1-tert-butyl-3-(4-nitrophenyl)benzene

1-tert-butyl-3-(4-nitrophenyl)benzene (PubChem CID 165476956) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-tert-butyl-3-(4-nitrophenyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-3-(4-nitrophenyl)benzene
PubChem CID165476956
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name1-tert-butyl-3-(4-nitrophenyl)benzene
SMILESCC(C)(C)c1cccc(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H17NO2/c1-16(2,3)14-6-4-5-13(11-14)12-7-9-15(10-8-12)17(18)19/h4-11H,1-3H3
InChIKeyQFLDHEUSWPVNNY-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-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835
1-tert-butyl-3-[(4-nitrophenyl)methyl]benzene
CID 163584645
1-tert-butyl-3-(3-tert-butylphenyl)benzene;ethane
CID 159548907
3-(4-nitrophenyl)phenol
CID 15743438
4-[3-(4-nitrophenyl)phenyl]-N,N-bis[4-[3-(4-nitrophenyl)phenyl]phenyl]aniline
CID 59757686
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
3-(4-nitrophenyl)benzaldehyde
CID 46193459
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
sodium (3-tert-butylphenyl) (4-nitrophenyl) phosphate
CID 14886425
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
2-methyl-2-[4-(4-nitrophenyl)phenyl]propanoic acid
CID 82039226
4-(3-tert-butylphenyl)-1,2-dimethylbenzene
CID 59105932

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(4-nitrophenyl)benzene?
The IUPAC name of 1-tert-butyl-3-(4-nitrophenyl)benzene (CID 165476956) is 1-tert-butyl-3-(4-nitrophenyl)benzene.
What is the SMILES notation for 1-tert-butyl-3-(4-nitrophenyl)benzene?
The canonical SMILES for 1-tert-butyl-3-(4-nitrophenyl)benzene is CC(C)(C)c1cccc(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-tert-butyl-3-(4-nitrophenyl)benzene?
The InChIKey is QFLDHEUSWPVNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-16(2,3)14-6-4-5-13(11-14)12-7-9-15(10-8-12)17(18)19/h4-11H,1-3H3.
What are the key properties of 1-tert-butyl-3-(4-nitrophenyl)benzene?
1-tert-butyl-3-(4-nitrophenyl)benzene 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-tert-butyl-3-(4-nitrophenyl)benzene is sourced from PubChem (CID 165476956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).