7-bromo-5-nitro-2,3-dihydro-1-benzofuran

C8H6BrNO3 — CID 18787034

IUPAC7-bromo-5-nitro-2,3-dihydro-1-benzofuran
SMILESO=[N+]([O-])c1cc(Br)c2c(c1)CCO2
InChIInChI=1S/C8H6BrNO3/c9-7-4-6(10(11)12)3-5-1-2-13-8(5)7/h3-4H,1-2H2
InChIKeyULJSVASNGUQURU-UHFFFAOYSA-N
MW244.04 g/mol
LogP2.29
Rot. Bonds1

About 7-bromo-5-nitro-2,3-dihydro-1-benzofuran

7-bromo-5-nitro-2,3-dihydro-1-benzofuran (PubChem CID 18787034) has the molecular formula C8H6BrNO3 and a molecular weight of 244.04 g/mol. Its IUPAC name is 7-bromo-5-nitro-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name7-bromo-5-nitro-2,3-dihydro-1-benzofuran
PubChem CID18787034
Molecular FormulaC8H6BrNO3
Molecular Weight244.04 g/mol
Exact Mass242.95
IUPAC Name7-bromo-5-nitro-2,3-dihydro-1-benzofuran
SMILESO=[N+]([O-])c1cc(Br)c2c(c1)CCO2
InChIInChI=1S/C8H6BrNO3/c9-7-4-6(10(11)12)3-5-1-2-13-8(5)7/h3-4H,1-2H2
InChIKeyULJSVASNGUQURU-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
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

7-fluoro-2,3-dihydro-1-benzofuran-5-amine;7-fluoro-5-nitro-2,3-dihydro-1-benzofuran
CID 159692780
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
4-bromo-6-nitro-1,3-dihydro-2-benzofuran
CID 178200235
15,16-dimethyl-6,13-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene
CID 11727129
(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methanol
CID 66545161
7-chloro-5-nitro-2,3-dihydrofuro[2,3-c]pyridine
CID 10536056
4-bromo-2-methyl-7-nitro-9H-xanthene
CID 121395130
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-nitropyridin-2-amine
CID 104703157
8-amino-6-nitro-2,3-dihydrochromen-4-one
CID 130054581
methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate
CID 131617097
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-nitropyridin-2-amine
CID 104703073

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-nitro-2,3-dihydro-1-benzofuran?
The IUPAC name of 7-bromo-5-nitro-2,3-dihydro-1-benzofuran (CID 18787034) is 7-bromo-5-nitro-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 7-bromo-5-nitro-2,3-dihydro-1-benzofuran?
The canonical SMILES for 7-bromo-5-nitro-2,3-dihydro-1-benzofuran is O=[N+]([O-])c1cc(Br)c2c(c1)CCO2.
What is the InChIKey of 7-bromo-5-nitro-2,3-dihydro-1-benzofuran?
The InChIKey is ULJSVASNGUQURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO3/c9-7-4-6(10(11)12)3-5-1-2-13-8(5)7/h3-4H,1-2H2.
What are the key properties of 7-bromo-5-nitro-2,3-dihydro-1-benzofuran?
7-bromo-5-nitro-2,3-dihydro-1-benzofuran has a molecular weight of 244.04 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-nitro-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 18787034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).