6-bromo-2,2-dimethyl-5-nitro-3H-1-benzofuran

C10H10BrNO3 — CID 129284064

IUPAC6-bromo-2,2-dimethyl-5-nitro-3H-1-benzofuran
SMILESCC1(C)Cc2cc([N+](=O)[O-])c(Br)cc2O1
InChIInChI=1S/C10H10BrNO3/c1-10(2)5-6-3-8(12(13)14)7(11)4-9(6)15-10/h3-4H,5H2,1-2H3
InChIKeyJKYRQJADWGQZRS-UHFFFAOYSA-N
MW272.10 g/mol
LogP3.07
Rot. Bonds1

About 6-bromo-2,2-dimethyl-5-nitro-3H-1-benzofuran

6-bromo-2,2-dimethyl-5-nitro-3H-1-benzofuran (PubChem CID 129284064) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is 6-bromo-2,2-dimethyl-5-nitro-3H-1-benzofuran.

Molecular Properties

Compound Name6-bromo-2,2-dimethyl-5-nitro-3H-1-benzofuran
PubChem CID129284064
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Name6-bromo-2,2-dimethyl-5-nitro-3H-1-benzofuran
SMILESCC1(C)Cc2cc([N+](=O)[O-])c(Br)cc2O1
InChIInChI=1S/C10H10BrNO3/c1-10(2)5-6-3-8(12(13)14)7(11)4-9(6)15-10/h3-4H,5H2,1-2H3
InChIKeyJKYRQJADWGQZRS-UHFFFAOYSA-N
XLogP3.07
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 53.07
H-Bond Donors ≤ 50
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

[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)piperidin-4-yl]methanol
CID 129284023
(3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine
CID 129284143
3-bromo-4-nitrobicyclo[4.2.0]octa-1,3,5-triene
CID 130836892
[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-3-methylpyrrolidin-3-yl]methanol
CID 129284153
6-chloro-2-ethyl-2-methyl-5-nitro-3H-1-benzofuran
CID 129284440
6-chloro-2-methyl-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran
CID 129284769
2,2-dimethyl-5-nitro-3H-1-benzofuran-7-amine
CID 134096625
[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-4-fluoropiperidin-4-yl]methylcarbamic acid
CID 129284113
1-bromo-2,4,5-trinitrobenzene
CID 13333986
tert-butyl 3-amino-4-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate
CID 137368278
2,2-dimethyl-5-nitro-3H-1-benzofuran-7-carboxylic acid
CID 86166269
5-[chloro-(5-nitrofuran-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 62325077

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,2-dimethyl-5-nitro-3H-1-benzofuran?
The IUPAC name of 6-bromo-2,2-dimethyl-5-nitro-3H-1-benzofuran (CID 129284064) is 6-bromo-2,2-dimethyl-5-nitro-3H-1-benzofuran.
What is the SMILES notation for 6-bromo-2,2-dimethyl-5-nitro-3H-1-benzofuran?
The canonical SMILES for 6-bromo-2,2-dimethyl-5-nitro-3H-1-benzofuran is CC1(C)Cc2cc([N+](=O)[O-])c(Br)cc2O1.
What is the InChIKey of 6-bromo-2,2-dimethyl-5-nitro-3H-1-benzofuran?
The InChIKey is JKYRQJADWGQZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-10(2)5-6-3-8(12(13)14)7(11)4-9(6)15-10/h3-4H,5H2,1-2H3.
What are the key properties of 6-bromo-2,2-dimethyl-5-nitro-3H-1-benzofuran?
6-bromo-2,2-dimethyl-5-nitro-3H-1-benzofuran has a molecular weight of 272.10 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,2-dimethyl-5-nitro-3H-1-benzofuran is sourced from PubChem (CID 129284064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).