5-[bromo-(5-nitrofuran-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran

C14H12BrNO4 — CID 61097187

IUPAC5-[bromo-(5-nitrofuran-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
SMILESCC1Cc2cc(C(Br)c3ccc([N+](=O)[O-])o3)ccc2O1
InChIInChI=1S/C14H12BrNO4/c1-8-6-10-7-9(2-3-11(10)19-8)14(15)12-4-5-13(20-12)16(17)18/h2-5,7-8,14H,6H2,1H3
InChIKeyHXRYTTQJGZABCQ-UHFFFAOYSA-N
MW338.16 g/mol
LogP4.00
Rot. Bonds3

About 5-[bromo-(5-nitrofuran-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran

5-[bromo-(5-nitrofuran-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran (PubChem CID 61097187) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is 5-[bromo-(5-nitrofuran-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-[bromo-(5-nitrofuran-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
PubChem CID61097187
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Name5-[bromo-(5-nitrofuran-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
SMILESCC1Cc2cc(C(Br)c3ccc([N+](=O)[O-])o3)ccc2O1
InChIInChI=1S/C14H12BrNO4/c1-8-6-10-7-9(2-3-11(10)19-8)14(15)12-4-5-13(20-12)16(17)18/h2-5,7-8,14H,6H2,1H3
InChIKeyHXRYTTQJGZABCQ-UHFFFAOYSA-N
XLogP4.00
TPSA65.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(5-nitrofuran-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-[bromo-(5-nitrofuran-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran (CID 61097187) is 5-[bromo-(5-nitrofuran-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-[bromo-(5-nitrofuran-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-[bromo-(5-nitrofuran-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran is CC1Cc2cc(C(Br)c3ccc([N+](=O)[O-])o3)ccc2O1.
What is the InChIKey of 5-[bromo-(5-nitrofuran-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is HXRYTTQJGZABCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4/c1-8-6-10-7-9(2-3-11(10)19-8)14(15)12-4-5-13(20-12)16(17)18/h2-5,7-8,14H,6H2,1H3.
What are the key properties of 5-[bromo-(5-nitrofuran-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
5-[bromo-(5-nitrofuran-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 338.16 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(5-nitrofuran-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 61097187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).