2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-5-nitrofuran

C13H11BrClNO3 — CID 115484840

IUPAC2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-5-nitrofuran
SMILESCc1cc(Cl)c(C(Br)c2ccc([N+](=O)[O-])o2)cc1C
InChIInChI=1S/C13H11BrClNO3/c1-7-5-9(10(15)6-8(7)2)13(14)11-3-4-12(19-11)16(17)18/h3-6,13H,1-2H3
InChIKeyMSYCUBWPTZWPCN-UHFFFAOYSA-N
MW344.59 g/mol
LogP4.94
Rot. Bonds3

About 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-5-nitrofuran

2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-5-nitrofuran (PubChem CID 115484840) has the molecular formula C13H11BrClNO3 and a molecular weight of 344.59 g/mol. Its IUPAC name is 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-5-nitrofuran.

Molecular Properties

Compound Name2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-5-nitrofuran
PubChem CID115484840
Molecular FormulaC13H11BrClNO3
Molecular Weight344.59 g/mol
Exact Mass342.96
IUPAC Name2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-5-nitrofuran
SMILESCc1cc(Cl)c(C(Br)c2ccc([N+](=O)[O-])o2)cc1C
InChIInChI=1S/C13H11BrClNO3/c1-7-5-9(10(15)6-8(7)2)13(14)11-3-4-12(19-11)16(17)18/h3-6,13H,1-2H3
InChIKeyMSYCUBWPTZWPCN-UHFFFAOYSA-N
XLogP4.94
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.59
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-chloro-4-methoxyphenyl)methyl]-5-nitrofuran
CID 61098807
2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-5-nitrofuran
CID 61098950
2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-nitrofuran
CID 61085084
2-[bromo-(4-methoxy-3-methylphenyl)methyl]-5-nitrofuran
CID 61095986
2-[bromo-(2,4-dimethoxyphenyl)methyl]-5-nitrofuran
CID 61095917
(3,4-dimethylphenyl)-(5-nitrofuran-2-yl)methanamine
CID 43384480
2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-nitrofuran
CID 104661758
2-[chloro-(2,4,6-trimethylphenyl)methyl]-5-nitrofuran
CID 61085395
2-[bromo-(4-ethylphenyl)methyl]-5-nitrofuran
CID 61098126
(3,4-dichlorophenyl)-(5-nitrofuran-2-yl)methanamine
CID 43384511
(2,5-dichlorophenyl)-(5-nitrofuran-2-yl)methanamine
CID 43384513
(5-nitrofuran-2-yl)-(2,4,6-trimethylphenyl)methanol
CID 61087360

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-5-nitrofuran?
The IUPAC name of 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-5-nitrofuran (CID 115484840) is 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-5-nitrofuran.
What is the SMILES notation for 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-5-nitrofuran?
The canonical SMILES for 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-5-nitrofuran is Cc1cc(Cl)c(C(Br)c2ccc([N+](=O)[O-])o2)cc1C.
What is the InChIKey of 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-5-nitrofuran?
The InChIKey is MSYCUBWPTZWPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO3/c1-7-5-9(10(15)6-8(7)2)13(14)11-3-4-12(19-11)16(17)18/h3-6,13H,1-2H3.
What are the key properties of 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-5-nitrofuran?
2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-5-nitrofuran has a molecular weight of 344.59 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-5-nitrofuran is sourced from PubChem (CID 115484840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).