1,5-ditert-butyl-2-ethyl-4-nitrobenzene

C16H25NO2 — CID 150690637

IUPAC1,5-ditert-butyl-2-ethyl-4-nitrobenzene
SMILESCCc1cc([N+](=O)[O-])c(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C16H25NO2/c1-8-11-9-14(17(18)19)13(16(5,6)7)10-12(11)15(2,3)4/h9-10H,8H2,1-7H3
InChIKeyYJQNBJBOJJJAFS-UHFFFAOYSA-N
MW263.38 g/mol
LogP4.75
Rot. Bonds2

About 1,5-ditert-butyl-2-ethyl-4-nitrobenzene

1,5-ditert-butyl-2-ethyl-4-nitrobenzene (PubChem CID 150690637) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 1,5-ditert-butyl-2-ethyl-4-nitrobenzene.

Molecular Properties

Compound Name1,5-ditert-butyl-2-ethyl-4-nitrobenzene
PubChem CID150690637
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name1,5-ditert-butyl-2-ethyl-4-nitrobenzene
SMILESCCc1cc([N+](=O)[O-])c(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C16H25NO2/c1-8-11-9-14(17(18)19)13(16(5,6)7)10-12(11)15(2,3)4/h9-10H,8H2,1-7H3
InChIKeyYJQNBJBOJJJAFS-UHFFFAOYSA-N
XLogP4.75
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.75
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-ethyl-2,4-dimethyl-5-nitrobenzene
CID 20695705
4-ethyl-2-nitro-1-(trifluoromethyl)benzene
CID 70585415
(4-tert-butyl-3-nitrophenyl)imino-iminoazanium
CID 164938242
4-(4-tert-butyl-3-nitrophenyl)pyridine
CID 141338733
5-amino-2,4-ditert-butylphenol;azane;carbanide;2,4-ditert-butyl-5-nitrophenol;ethanol;formic acid;palladium
CID 163793481
3-tert-butyl-4-nitrobenzoic acid
CID 131376694
4-tert-butyl-2-deuterio-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenol
CID 153058077
2-tert-butylsulfanyl-5-ethyl-6-methyl-3-nitropyridine
CID 10400093
5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene
CID 56737149
4-[2-(4-hydroxy-2-nitrophenyl)propan-2-yl]-3-nitrophenol
CID 3092239
2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid
CID 119350479
4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 78838149

Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butyl-2-ethyl-4-nitrobenzene?
The IUPAC name of 1,5-ditert-butyl-2-ethyl-4-nitrobenzene (CID 150690637) is 1,5-ditert-butyl-2-ethyl-4-nitrobenzene.
What is the SMILES notation for 1,5-ditert-butyl-2-ethyl-4-nitrobenzene?
The canonical SMILES for 1,5-ditert-butyl-2-ethyl-4-nitrobenzene is CCc1cc([N+](=O)[O-])c(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 1,5-ditert-butyl-2-ethyl-4-nitrobenzene?
The InChIKey is YJQNBJBOJJJAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-8-11-9-14(17(18)19)13(16(5,6)7)10-12(11)15(2,3)4/h9-10H,8H2,1-7H3.
What are the key properties of 1,5-ditert-butyl-2-ethyl-4-nitrobenzene?
1,5-ditert-butyl-2-ethyl-4-nitrobenzene has a molecular weight of 263.38 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyl-2-ethyl-4-nitrobenzene is sourced from PubChem (CID 150690637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).