4-bromo-6-nitro-1,3-dihydro-2-benzofuran

C8H6BrNO3 — CID 178200235

IUPAC4-bromo-6-nitro-1,3-dihydro-2-benzofuran
SMILESO=[N+]([O-])c1cc(Br)c2c(c1)COC2
InChIInChI=1S/C8H6BrNO3/c9-8-2-6(10(11)12)1-5-3-13-4-7(5)8/h1-2H,3-4H2
InChIKeyQDYBUKUEYYHTOY-UHFFFAOYSA-N
MW244.04 g/mol
LogP2.39
Rot. Bonds1

About 4-bromo-6-nitro-1,3-dihydro-2-benzofuran

4-bromo-6-nitro-1,3-dihydro-2-benzofuran (PubChem CID 178200235) has the molecular formula C8H6BrNO3 and a molecular weight of 244.04 g/mol. Its IUPAC name is 4-bromo-6-nitro-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name4-bromo-6-nitro-1,3-dihydro-2-benzofuran
PubChem CID178200235
Molecular FormulaC8H6BrNO3
Molecular Weight244.04 g/mol
Exact Mass242.95
IUPAC Name4-bromo-6-nitro-1,3-dihydro-2-benzofuran
SMILESO=[N+]([O-])c1cc(Br)c2c(c1)COC2
InChIInChI=1S/C8H6BrNO3/c9-8-2-6(10(11)12)1-5-3-13-4-7(5)8/h1-2H,3-4H2
InChIKeyQDYBUKUEYYHTOY-UHFFFAOYSA-N
XLogP2.39
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.04
LogP ≤ 52.39
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

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CID 18787034
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CID 107149127
6-nitro-1H-isochromen-4-one
CID 53407032
2,6-dibromo-N-methyl-4-nitroaniline
CID 67155784
1-[26,27,28-tris(aziridin-1-yl)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]aziridine
CID 102068424
1,2-dibromo-3-fluoro-5-nitrobenzene
CID 118841496
3,9,23,29-tetranitro-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene
CID 10865524
(4S)-8-bromo-6-nitro-3,4-dihydro-2H-chromen-4-amine
CID 131600145
3-bromo-5-nitro-2-(oxetan-3-yloxy)pyridine
CID 155387445
15,16-dimethyl-6,13-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene
CID 11727129
3-(2,6-dibromo-4-nitrophenoxy)cyclobutan-1-amine
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CID 22144877

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-nitro-1,3-dihydro-2-benzofuran?
The IUPAC name of 4-bromo-6-nitro-1,3-dihydro-2-benzofuran (CID 178200235) is 4-bromo-6-nitro-1,3-dihydro-2-benzofuran.
What is the SMILES notation for 4-bromo-6-nitro-1,3-dihydro-2-benzofuran?
The canonical SMILES for 4-bromo-6-nitro-1,3-dihydro-2-benzofuran is O=[N+]([O-])c1cc(Br)c2c(c1)COC2.
What is the InChIKey of 4-bromo-6-nitro-1,3-dihydro-2-benzofuran?
The InChIKey is QDYBUKUEYYHTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO3/c9-8-2-6(10(11)12)1-5-3-13-4-7(5)8/h1-2H,3-4H2.
What are the key properties of 4-bromo-6-nitro-1,3-dihydro-2-benzofuran?
4-bromo-6-nitro-1,3-dihydro-2-benzofuran has a molecular weight of 244.04 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-nitro-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 178200235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).