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

C12H9BrClNO4 — CID 61098807

IUPAC2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5-nitrofuran
SMILESCOc1ccc(C(Br)c2ccc([N+](=O)[O-])o2)c(Cl)c1
InChIInChI=1S/C12H9BrClNO4/c1-18-7-2-3-8(9(14)6-7)12(13)10-4-5-11(19-10)15(16)17/h2-6,12H,1H3
InChIKeyHCRNSQPYUWSPNM-UHFFFAOYSA-N
MW346.56 g/mol
LogP4.33
Rot. Bonds4

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

2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5-nitrofuran (PubChem CID 61098807) has the molecular formula C12H9BrClNO4 and a molecular weight of 346.56 g/mol. Its IUPAC name is 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5-nitrofuran.

Molecular Properties

Compound Name2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5-nitrofuran
PubChem CID61098807
Molecular FormulaC12H9BrClNO4
Molecular Weight346.56 g/mol
Exact Mass344.94
IUPAC Name2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5-nitrofuran
SMILESCOc1ccc(C(Br)c2ccc([N+](=O)[O-])o2)c(Cl)c1
InChIInChI=1S/C12H9BrClNO4/c1-18-7-2-3-8(9(14)6-7)12(13)10-4-5-11(19-10)15(16)17/h2-6,12H,1H3
InChIKeyHCRNSQPYUWSPNM-UHFFFAOYSA-N
XLogP4.33
TPSA65.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.56
LogP ≤ 54.33
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'}

Analyze 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5-nitrofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[bromo-(2,4-dimethoxyphenyl)methyl]-5-nitrofuran
CID 61095917
2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-5-nitrofuran
CID 115484840
2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5-nitrofuran
CID 61084065
2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-nitrofuran
CID 61085084
(2,4-dimethoxyphenyl)-(5-nitrofuran-2-yl)methanol
CID 61087514
2-[bromo-(4-methoxy-3-methylphenyl)methyl]-5-nitrofuran
CID 61095986
2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-5-nitrofuran
CID 61098950
1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 55197646
1-[bromo-[2-(trifluoromethyl)phenyl]methyl]-2-chloro-4-methoxybenzene
CID 63443367
2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-nitrofuran
CID 104661758
(3-bromo-5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol
CID 61101709
2-bromo-5-[bromo-(2-bromo-4-methoxyphenyl)methyl]furan
CID 63443265

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5-nitrofuran?
The IUPAC name of 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5-nitrofuran (CID 61098807) is 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5-nitrofuran.
What is the SMILES notation for 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5-nitrofuran?
The canonical SMILES for 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5-nitrofuran is COc1ccc(C(Br)c2ccc([N+](=O)[O-])o2)c(Cl)c1.
What is the InChIKey of 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5-nitrofuran?
The InChIKey is HCRNSQPYUWSPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO4/c1-18-7-2-3-8(9(14)6-7)12(13)10-4-5-11(19-10)15(16)17/h2-6,12H,1H3.
What are the key properties of 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5-nitrofuran?
2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5-nitrofuran has a molecular weight of 346.56 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5-nitrofuran is sourced from PubChem (CID 61098807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).