2,4-ditert-butyl-6-nitrophenol;(2,4-ditert-butyl-5-nitrophenyl) methyl carbonate

C30H44N2O8 — CID 159114276

IUPAC2,4-ditert-butyl-6-nitrophenol;(2,4-ditert-butyl-5-nitrophenyl) methyl carbonate
SMILESCC(C)(C)c1cc([N+](=O)[O-])c(O)c(C(C)(C)C)c1.COC(=O)Oc1cc([N+](=O)[O-])c(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C16H23NO5.C14H21NO3/c1-15(2,3)10-8-11(16(4,5)6)13(22-14(18)21-7)9-12(10)17(19)20;1-13(2,3)9-7-10(14(4,5)6)12(16)11(8-9)15(17)18/h8-9H,1-7H3;7-8,16H,1-6H3
InChIKeyKEWRANPNVUJGJO-UHFFFAOYSA-N
MW560.69 g/mol
LogP8.23
Rot. Bonds3

About 2,4-ditert-butyl-6-nitrophenol;(2,4-ditert-butyl-5-nitrophenyl) methyl carbonate

2,4-ditert-butyl-6-nitrophenol;(2,4-ditert-butyl-5-nitrophenyl) methyl carbonate (PubChem CID 159114276) has the molecular formula C30H44N2O8 and a molecular weight of 560.69 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-nitrophenol;(2,4-ditert-butyl-5-nitrophenyl) methyl carbonate.

Molecular Properties

Compound Name2,4-ditert-butyl-6-nitrophenol;(2,4-ditert-butyl-5-nitrophenyl) methyl carbonate
PubChem CID159114276
Molecular FormulaC30H44N2O8
Molecular Weight560.69 g/mol
Exact Mass560.31
IUPAC Name2,4-ditert-butyl-6-nitrophenol;(2,4-ditert-butyl-5-nitrophenyl) methyl carbonate
SMILESCC(C)(C)c1cc([N+](=O)[O-])c(O)c(C(C)(C)C)c1.COC(=O)Oc1cc([N+](=O)[O-])c(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C16H23NO5.C14H21NO3/c1-15(2,3)10-8-11(16(4,5)6)13(22-14(18)21-7)9-12(10)17(19)20;1-13(2,3)9-7-10(14(4,5)6)12(16)11(8-9)15(17)18/h8-9H,1-7H3;7-8,16H,1-6H3
InChIKeyKEWRANPNVUJGJO-UHFFFAOYSA-N
XLogP8.23
TPSA142.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[2-(5-tert-butyl-2-methoxycarbonyloxy-4-nitrophenyl)-2-methylpropyl] formate
CID 134568959
[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)-5-nitrophenyl] methyl carbonate;[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate;deuterioethane;nitric acid
CID 159270347
2-bromo-4-tert-butyl-6-nitrophenol acetate
CID 170453400
methyl 2-chloro-2-(4-hydroxy-3,5-dinitrophenyl)propanoate
CID 90826464
5-tert-butyl-2-methoxy-3-nitrophenol
CID 118168089
(2-acetamido-5-tert-butyl-3-nitrophenyl) acetate
CID 20513321
4-tert-butyl-2-chloro-6-nitrophenol
CID 26749
3-tert-butyl-4-hydroxy-5-nitrobenzaldehyde
CID 18677371
[2-tert-butyl-4-(2-methylbutan-2-yl)phenyl] methyl carbonate
CID 138660138
methyl 3-tert-butyl-2-hydroxy-5-nitrobenzoate
CID 11097093
5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene
CID 56737149
methyl (2R)-2-amino-2-(3,5-ditert-butyl-2-hydroxyphenyl)acetate
CID 171221473

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-nitrophenol;(2,4-ditert-butyl-5-nitrophenyl) methyl carbonate?
The IUPAC name of 2,4-ditert-butyl-6-nitrophenol;(2,4-ditert-butyl-5-nitrophenyl) methyl carbonate (CID 159114276) is 2,4-ditert-butyl-6-nitrophenol;(2,4-ditert-butyl-5-nitrophenyl) methyl carbonate.
What is the SMILES notation for 2,4-ditert-butyl-6-nitrophenol;(2,4-ditert-butyl-5-nitrophenyl) methyl carbonate?
The canonical SMILES for 2,4-ditert-butyl-6-nitrophenol;(2,4-ditert-butyl-5-nitrophenyl) methyl carbonate is CC(C)(C)c1cc([N+](=O)[O-])c(O)c(C(C)(C)C)c1.COC(=O)Oc1cc([N+](=O)[O-])c(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 2,4-ditert-butyl-6-nitrophenol;(2,4-ditert-butyl-5-nitrophenyl) methyl carbonate?
The InChIKey is KEWRANPNVUJGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5.C14H21NO3/c1-15(2,3)10-8-11(16(4,5)6)13(22-14(18)21-7)9-12(10)17(19)20;1-13(2,3)9-7-10(14(4,5)6)12(16)11(8-9)15(17)18/h8-9H,1-7H3;7-8,16H,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-nitrophenol;(2,4-ditert-butyl-5-nitrophenyl) methyl carbonate?
2,4-ditert-butyl-6-nitrophenol;(2,4-ditert-butyl-5-nitrophenyl) methyl carbonate has a molecular weight of 560.69 g/mol, XLogP of 8.23, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-nitrophenol;(2,4-ditert-butyl-5-nitrophenyl) methyl carbonate is sourced from PubChem (CID 159114276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).