3-tert-butyl-3,5-dinitrocyclohexa-1,5-diene-1,4-diol

C10H14N2O6 — CID 142538346

IUPAC3-tert-butyl-3,5-dinitrocyclohexa-1,5-diene-1,4-diol
SMILESCC(C)(C)C1([N+](=O)[O-])C=C(O)C=C([N+](=O)[O-])C1O
InChIInChI=1S/C10H14N2O6/c1-9(2,3)10(12(17)18)5-6(13)4-7(8(10)14)11(15)16/h4-5,8,13-14H,1-3H3
InChIKeyWAPOGZXKWMBWAM-UHFFFAOYSA-N
MW258.23 g/mol
LogP1.02
Rot. Bonds2

About 3-tert-butyl-3,5-dinitrocyclohexa-1,5-diene-1,4-diol

3-tert-butyl-3,5-dinitrocyclohexa-1,5-diene-1,4-diol (PubChem CID 142538346) has the molecular formula C10H14N2O6 and a molecular weight of 258.23 g/mol. Its IUPAC name is 3-tert-butyl-3,5-dinitrocyclohexa-1,5-diene-1,4-diol.

Molecular Properties

Compound Name3-tert-butyl-3,5-dinitrocyclohexa-1,5-diene-1,4-diol
PubChem CID142538346
Molecular FormulaC10H14N2O6
Molecular Weight258.23 g/mol
Exact Mass258.09
IUPAC Name3-tert-butyl-3,5-dinitrocyclohexa-1,5-diene-1,4-diol
SMILESCC(C)(C)C1([N+](=O)[O-])C=C(O)C=C([N+](=O)[O-])C1O
InChIInChI=1S/C10H14N2O6/c1-9(2,3)10(12(17)18)5-6(13)4-7(8(10)14)11(15)16/h4-5,8,13-14H,1-3H3
InChIKeyWAPOGZXKWMBWAM-UHFFFAOYSA-N
XLogP1.02
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

6-hydroxy-5-methyl-3,5-dinitrocyclohexa-1,3-diene-1-carboxylic acid
CID 87130256
1,3,5-trinitro-7-thiabicyclo[4.1.0]hepta-2,4-diene
CID 150593563
4-tert-butyl-2,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one
CID 13291681
4-fluoro-2-(2-hydroxypropan-2-yl)-6-nitrophenol
CID 117306184
3-(2-aminopropan-2-yl)-5-nitrophenol
CID 159389626
1-(4,5-dihydroxy-2-nitrophenyl)-2,2-dimethylpropan-1-one
CID 118152186
4-[2-[4-[2-(4-hydroxy-3-nitrophenyl)propan-2-yl]phenyl]propan-2-yl]-2-nitrophenol
CID 19356840
4-tert-butyl-2-chloro-6-nitrophenol
CID 26749
4,5,6-trifluoro-1,5-dinitrocyclohexa-1,3-diene
CID 172555987
5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene
CID 56737149
4-hydroxy-5-nitrocyclohexa-1,5-diene-1-carbohydrazide
CID 67488433
6-methyl-2,6-dinitrocyclohexa-1,3-dien-1-ol
CID 87593431

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3,5-dinitrocyclohexa-1,5-diene-1,4-diol?
The IUPAC name of 3-tert-butyl-3,5-dinitrocyclohexa-1,5-diene-1,4-diol (CID 142538346) is 3-tert-butyl-3,5-dinitrocyclohexa-1,5-diene-1,4-diol.
What is the SMILES notation for 3-tert-butyl-3,5-dinitrocyclohexa-1,5-diene-1,4-diol?
The canonical SMILES for 3-tert-butyl-3,5-dinitrocyclohexa-1,5-diene-1,4-diol is CC(C)(C)C1([N+](=O)[O-])C=C(O)C=C([N+](=O)[O-])C1O.
What is the InChIKey of 3-tert-butyl-3,5-dinitrocyclohexa-1,5-diene-1,4-diol?
The InChIKey is WAPOGZXKWMBWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O6/c1-9(2,3)10(12(17)18)5-6(13)4-7(8(10)14)11(15)16/h4-5,8,13-14H,1-3H3.
What are the key properties of 3-tert-butyl-3,5-dinitrocyclohexa-1,5-diene-1,4-diol?
3-tert-butyl-3,5-dinitrocyclohexa-1,5-diene-1,4-diol has a molecular weight of 258.23 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3,5-dinitrocyclohexa-1,5-diene-1,4-diol is sourced from PubChem (CID 142538346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).