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

C16H17NO2 — CID 12541280

IUPAC4-tert-butyl-2-nitro-1-phenylbenzene
SMILESCC(C)(C)c1ccc(-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17NO2/c1-16(2,3)13-9-10-14(15(11-13)17(18)19)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeyQJKBBRNVUGBZMB-UHFFFAOYSA-N
MW255.32 g/mol
LogP4.56
Rot. Bonds2

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

4-tert-butyl-2-nitro-1-phenylbenzene (PubChem CID 12541280) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-tert-butyl-2-nitro-1-phenylbenzene.

Molecular Properties

Compound Name4-tert-butyl-2-nitro-1-phenylbenzene
PubChem CID12541280
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name4-tert-butyl-2-nitro-1-phenylbenzene
SMILESCC(C)(C)c1ccc(-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17NO2/c1-16(2,3)13-9-10-14(15(11-13)17(18)19)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeyQJKBBRNVUGBZMB-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

3-nitro-4-phenylaniline
CID 19386766
4-methoxy-2-nitro-1-phenylbenzene
CID 11401937
4-chloro-2-nitro-1-(4-phenylphenyl)benzene
CID 153490333
4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline
CID 164786582
4-tert-butyl-2-nitrophenolate
CID 101202828
4-tert-butyl-1,2-diphenylbenzene;sulfane
CID 174786417
3-nitro-4-phenylbenzenecarbothioic S-acid
CID 19934654
4-ethoxy-2-nitro-1-phenylbenzene
CID 165358913
4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene
CID 141226067
1-(2-nitro-4-phenylphenyl)-4-phenylnaphthalene
CID 90215701
4-tert-butyl-2-nitro-N-(2-phenylethyl)aniline
CID 159365947
5-(4-tert-butyl-2-nitrophenyl)furan-2-carbaldehyde
CID 169331711

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-nitro-1-phenylbenzene?
The IUPAC name of 4-tert-butyl-2-nitro-1-phenylbenzene (CID 12541280) is 4-tert-butyl-2-nitro-1-phenylbenzene.
What is the SMILES notation for 4-tert-butyl-2-nitro-1-phenylbenzene?
The canonical SMILES for 4-tert-butyl-2-nitro-1-phenylbenzene is CC(C)(C)c1ccc(-c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-tert-butyl-2-nitro-1-phenylbenzene?
The InChIKey is QJKBBRNVUGBZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-16(2,3)13-9-10-14(15(11-13)17(18)19)12-7-5-4-6-8-12/h4-11H,1-3H3.
What are the key properties of 4-tert-butyl-2-nitro-1-phenylbenzene?
4-tert-butyl-2-nitro-1-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 4-tert-butyl-2-nitro-1-phenylbenzene is sourced from PubChem (CID 12541280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).