3-bromo-2,6-dimethyl-4-nitrocyclohexa-2,4-dien-1-ol

C8H10BrNO3 — CID 163803650

IUPAC3-bromo-2,6-dimethyl-4-nitrocyclohexa-2,4-dien-1-ol
SMILESCC1=C(Br)C([N+](=O)[O-])=CC(C)C1O
InChIInChI=1S/C8H10BrNO3/c1-4-3-6(10(12)13)7(9)5(2)8(4)11/h3-4,8,11H,1-2H3
InChIKeyNHCYYXGCLHYSDR-UHFFFAOYSA-N
MW248.08 g/mol
LogP1.83
Rot. Bonds1

About 3-bromo-2,6-dimethyl-4-nitrocyclohexa-2,4-dien-1-ol

3-bromo-2,6-dimethyl-4-nitrocyclohexa-2,4-dien-1-ol (PubChem CID 163803650) has the molecular formula C8H10BrNO3 and a molecular weight of 248.08 g/mol. Its IUPAC name is 3-bromo-2,6-dimethyl-4-nitrocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name3-bromo-2,6-dimethyl-4-nitrocyclohexa-2,4-dien-1-ol
PubChem CID163803650
Molecular FormulaC8H10BrNO3
Molecular Weight248.08 g/mol
Exact Mass246.98
IUPAC Name3-bromo-2,6-dimethyl-4-nitrocyclohexa-2,4-dien-1-ol
SMILESCC1=C(Br)C([N+](=O)[O-])=CC(C)C1O
InChIInChI=1S/C8H10BrNO3/c1-4-3-6(10(12)13)7(9)5(2)8(4)11/h3-4,8,11H,1-2H3
InChIKeyNHCYYXGCLHYSDR-UHFFFAOYSA-N
XLogP1.83
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.08
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2,4-dimethylcyclobut-2-en-1-ol
CID 173489444
2-bromo-1-hydroxy-6-methyl-4-nitro-2H-pyridine
CID 144511648
6-bromo-2-methyl-3-nitrophenol
CID 130927076
ethyl (3R)-4-bromo-5-nitro-3H-pyrrole-3-carboxylate
CID 92856971
2-bromo-3-methyl-6-nitrophenol;ethane
CID 143941007
2,6-dibromo-3-methyl-4-nitrophenol
CID 2769633
(3,5-dinitro-4-oxocyclohexa-2,5-dien-1-yl) acetate
CID 3557277
2-bromo-4,6-dinitrobenzene-1,3-diol
CID 18958398
1-bromo-2-nitrobenzene;propan-2-one
CID 46911798
1-(2-bromo-4-methyl-3-nitrophenyl)ethanone
CID 131168853
1-bromo-2-nitrobenzene;diethyl propanedioate
CID 174829030
N-(2-bromo-4-methyl-5-nitrophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 104815337

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,6-dimethyl-4-nitrocyclohexa-2,4-dien-1-ol?
The IUPAC name of 3-bromo-2,6-dimethyl-4-nitrocyclohexa-2,4-dien-1-ol (CID 163803650) is 3-bromo-2,6-dimethyl-4-nitrocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 3-bromo-2,6-dimethyl-4-nitrocyclohexa-2,4-dien-1-ol?
The canonical SMILES for 3-bromo-2,6-dimethyl-4-nitrocyclohexa-2,4-dien-1-ol is CC1=C(Br)C([N+](=O)[O-])=CC(C)C1O.
What is the InChIKey of 3-bromo-2,6-dimethyl-4-nitrocyclohexa-2,4-dien-1-ol?
The InChIKey is NHCYYXGCLHYSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO3/c1-4-3-6(10(12)13)7(9)5(2)8(4)11/h3-4,8,11H,1-2H3.
What are the key properties of 3-bromo-2,6-dimethyl-4-nitrocyclohexa-2,4-dien-1-ol?
3-bromo-2,6-dimethyl-4-nitrocyclohexa-2,4-dien-1-ol has a molecular weight of 248.08 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,6-dimethyl-4-nitrocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 163803650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).