2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-5-nitrofuran

C11H10BrNO3S — CID 61098950

IUPAC2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-5-nitrofuran
SMILESCc1cc(C(Br)c2ccc([N+](=O)[O-])o2)c(C)s1
InChIInChI=1S/C11H10BrNO3S/c1-6-5-8(7(2)17-6)11(12)9-3-4-10(16-9)13(14)15/h3-5,11H,1-2H3
InChIKeyFYWVRIOXNXNRAK-UHFFFAOYSA-N
MW316.18 g/mol
LogP4.35
Rot. Bonds3

About 2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-5-nitrofuran

2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-5-nitrofuran (PubChem CID 61098950) has the molecular formula C11H10BrNO3S and a molecular weight of 316.18 g/mol. Its IUPAC name is 2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-5-nitrofuran.

Molecular Properties

Compound Name2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-5-nitrofuran
PubChem CID61098950
Molecular FormulaC11H10BrNO3S
Molecular Weight316.18 g/mol
Exact Mass314.96
IUPAC Name2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-5-nitrofuran
SMILESCc1cc(C(Br)c2ccc([N+](=O)[O-])o2)c(C)s1
InChIInChI=1S/C11H10BrNO3S/c1-6-5-8(7(2)17-6)11(12)9-3-4-10(16-9)13(14)15/h3-5,11H,1-2H3
InChIKeyFYWVRIOXNXNRAK-UHFFFAOYSA-N
XLogP4.35
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 54.35
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 2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-5-nitrofuran?
The IUPAC name of 2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-5-nitrofuran (CID 61098950) is 2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-5-nitrofuran.
What is the SMILES notation for 2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-5-nitrofuran?
The canonical SMILES for 2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-5-nitrofuran is Cc1cc(C(Br)c2ccc([N+](=O)[O-])o2)c(C)s1.
What is the InChIKey of 2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-5-nitrofuran?
The InChIKey is FYWVRIOXNXNRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3S/c1-6-5-8(7(2)17-6)11(12)9-3-4-10(16-9)13(14)15/h3-5,11H,1-2H3.
What are the key properties of 2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-5-nitrofuran?
2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-5-nitrofuran has a molecular weight of 316.18 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-5-nitrofuran is sourced from PubChem (CID 61098950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).