2-[bromo-(4-methoxy-3-methylphenyl)methyl]-5-nitrofuran

C13H12BrNO4 — CID 61095986

IUPAC2-[bromo-(4-methoxy-3-methylphenyl)methyl]-5-nitrofuran
SMILESCOc1ccc(C(Br)c2ccc([N+](=O)[O-])o2)cc1C
InChIInChI=1S/C13H12BrNO4/c1-8-7-9(3-4-10(8)18-2)13(14)11-5-6-12(19-11)15(16)17/h3-7,13H,1-2H3
InChIKeyBQKYQQXXNIPYDH-UHFFFAOYSA-N
MW326.15 g/mol
LogP3.99
Rot. Bonds4

About 2-[bromo-(4-methoxy-3-methylphenyl)methyl]-5-nitrofuran

2-[bromo-(4-methoxy-3-methylphenyl)methyl]-5-nitrofuran (PubChem CID 61095986) has the molecular formula C13H12BrNO4 and a molecular weight of 326.15 g/mol. Its IUPAC name is 2-[bromo-(4-methoxy-3-methylphenyl)methyl]-5-nitrofuran.

Molecular Properties

Compound Name2-[bromo-(4-methoxy-3-methylphenyl)methyl]-5-nitrofuran
PubChem CID61095986
Molecular FormulaC13H12BrNO4
Molecular Weight326.15 g/mol
Exact Mass324.99
IUPAC Name2-[bromo-(4-methoxy-3-methylphenyl)methyl]-5-nitrofuran
SMILESCOc1ccc(C(Br)c2ccc([N+](=O)[O-])o2)cc1C
InChIInChI=1S/C13H12BrNO4/c1-8-7-9(3-4-10(8)18-2)13(14)11-5-6-12(19-11)15(16)17/h3-7,13H,1-2H3
InChIKeyBQKYQQXXNIPYDH-UHFFFAOYSA-N
XLogP3.99
TPSA65.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 53.99
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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Related Compounds

2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-nitrofuran
CID 61085084
2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-nitrofuran
CID 104661758
2-[bromo-(2,4-dimethoxyphenyl)methyl]-5-nitrofuran
CID 61095917
2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-5-nitrofuran
CID 115484840
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-nitrofuran
CID 61096882
(3,4-dimethylphenyl)-(5-nitrofuran-2-yl)methanamine
CID 43384480
2-[bromo-(4-ethylphenyl)methyl]-5-nitrofuran
CID 61098126
5-[bromo-(5-nitrofuran-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 61097187
2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5-nitrofuran
CID 61098807
2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-5-nitrofuran
CID 61098950
4-(1-bromo-2-methylpropyl)-1-methoxy-2-methylbenzene
CID 61097588
(5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol
CID 104546223

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-methoxy-3-methylphenyl)methyl]-5-nitrofuran?
The IUPAC name of 2-[bromo-(4-methoxy-3-methylphenyl)methyl]-5-nitrofuran (CID 61095986) is 2-[bromo-(4-methoxy-3-methylphenyl)methyl]-5-nitrofuran.
What is the SMILES notation for 2-[bromo-(4-methoxy-3-methylphenyl)methyl]-5-nitrofuran?
The canonical SMILES for 2-[bromo-(4-methoxy-3-methylphenyl)methyl]-5-nitrofuran is COc1ccc(C(Br)c2ccc([N+](=O)[O-])o2)cc1C.
What is the InChIKey of 2-[bromo-(4-methoxy-3-methylphenyl)methyl]-5-nitrofuran?
The InChIKey is BQKYQQXXNIPYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4/c1-8-7-9(3-4-10(8)18-2)13(14)11-5-6-12(19-11)15(16)17/h3-7,13H,1-2H3.
What are the key properties of 2-[bromo-(4-methoxy-3-methylphenyl)methyl]-5-nitrofuran?
2-[bromo-(4-methoxy-3-methylphenyl)methyl]-5-nitrofuran has a molecular weight of 326.15 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-methoxy-3-methylphenyl)methyl]-5-nitrofuran is sourced from PubChem (CID 61095986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).