3-bromo-2,2-dimethyl-7-nitro-3H-1-benzofuran

C10H10BrNO3 — CID 22404724

IUPAC3-bromo-2,2-dimethyl-7-nitro-3H-1-benzofuran
SMILESCC1(C)Oc2c(cccc2[N+](=O)[O-])C1Br
InChIInChI=1S/C10H10BrNO3/c1-10(2)9(11)6-4-3-5-7(12(13)14)8(6)15-10/h3-5,9H,1-2H3
InChIKeyZQFQGTUWROOKBW-UHFFFAOYSA-N
MW272.10 g/mol
LogP3.20
Rot. Bonds1

About 3-bromo-2,2-dimethyl-7-nitro-3H-1-benzofuran

3-bromo-2,2-dimethyl-7-nitro-3H-1-benzofuran (PubChem CID 22404724) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is 3-bromo-2,2-dimethyl-7-nitro-3H-1-benzofuran.

Molecular Properties

Compound Name3-bromo-2,2-dimethyl-7-nitro-3H-1-benzofuran
PubChem CID22404724
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Name3-bromo-2,2-dimethyl-7-nitro-3H-1-benzofuran
SMILESCC1(C)Oc2c(cccc2[N+](=O)[O-])C1Br
InChIInChI=1S/C10H10BrNO3/c1-10(2)9(11)6-4-3-5-7(12(13)14)8(6)15-10/h3-5,9H,1-2H3
InChIKeyZQFQGTUWROOKBW-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-4-amino-2-(dimethoxymethyl)-2-methyl-8-nitro-3,4-dihydrochromen-3-ol
CID 70239796
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CID 174816441
(3R)-7-nitro-2,3-dihydro-1-benzofuran-3-amine
CID 130686465
7-nitro-2,3-dihydro-1-benzofuran-3-amine
CID 55294579
2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 21467393
7-nitrospiro[1-benzofuran-2,1'-cyclopropane]-3-one
CID 12925987
2,2-dimethyl-3-(2-nitrophenyl)cyclobutan-1-amine
CID 81414944
5-(2-nitrophenyl)-1,3-oxazolidine-2,4-dione;hydrochloride
CID 162329662
(1R)-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline
CID 130704024
hydrazine;1,2,3-trinitrobenzene
CID 174855794
4,6-dinitrophenoxathiine
CID 102101397
(2R)-2-bromo-3,3-difluoro-7-nitro-1,2-dihydroindene
CID 125485498

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,2-dimethyl-7-nitro-3H-1-benzofuran?
The IUPAC name of 3-bromo-2,2-dimethyl-7-nitro-3H-1-benzofuran (CID 22404724) is 3-bromo-2,2-dimethyl-7-nitro-3H-1-benzofuran.
What is the SMILES notation for 3-bromo-2,2-dimethyl-7-nitro-3H-1-benzofuran?
The canonical SMILES for 3-bromo-2,2-dimethyl-7-nitro-3H-1-benzofuran is CC1(C)Oc2c(cccc2[N+](=O)[O-])C1Br.
What is the InChIKey of 3-bromo-2,2-dimethyl-7-nitro-3H-1-benzofuran?
The InChIKey is ZQFQGTUWROOKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-10(2)9(11)6-4-3-5-7(12(13)14)8(6)15-10/h3-5,9H,1-2H3.
What are the key properties of 3-bromo-2,2-dimethyl-7-nitro-3H-1-benzofuran?
3-bromo-2,2-dimethyl-7-nitro-3H-1-benzofuran has a molecular weight of 272.10 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,2-dimethyl-7-nitro-3H-1-benzofuran is sourced from PubChem (CID 22404724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).