methyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate

C11H12BrNO5 — CID 171018954

IUPACmethyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(OC)cc1CBr
InChIInChI=1S/C11H12BrNO5/c1-17-10-4-8(6-12)7(5-11(14)18-2)3-9(10)13(15)16/h3-4H,5-6H2,1-2H3
InChIKeyIJJCWQHMEXNGPH-UHFFFAOYSA-N
MW318.12 g/mol
LogP2.21
Rot. Bonds5

About methyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate

methyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate (PubChem CID 171018954) has the molecular formula C11H12BrNO5 and a molecular weight of 318.12 g/mol. Its IUPAC name is methyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate
PubChem CID171018954
Molecular FormulaC11H12BrNO5
Molecular Weight318.12 g/mol
Exact Mass316.99
IUPAC Namemethyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(OC)cc1CBr
InChIInChI=1S/C11H12BrNO5/c1-17-10-4-8(6-12)7(5-11(14)18-2)3-9(10)13(15)16/h3-4H,5-6H2,1-2H3
InChIKeyIJJCWQHMEXNGPH-UHFFFAOYSA-N
XLogP2.21
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate
CID 171019819
methyl 2-[2-(bromomethyl)-5-fluoro-4-methoxyphenyl]acetate
CID 171017348
methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate
CID 171017296
methyl 2-[5-(bromomethyl)-2-fluoro-4-nitrophenyl]acetate
CID 171018826
ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171017811
methyl 2-[2-(chloromethyl)-5-(difluoromethoxy)-4-nitrophenyl]acetate
CID 171019826
2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid
CID 171011245
5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid
CID 171011243
methyl 2-(2-methoxy-5-nitro-4-pyridinyl)acetate
CID 11333606
methyl 2-(3-bromo-4-fluoro-2-methoxy-5-nitrophenyl)acetate
CID 118612852
2-(2-chloro-4-methoxy-5-nitrophenyl)acetic acid
CID 171002675
chloro 2-(4,5-dimethoxy-2-nitrophenyl)acetate
CID 66825141

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate?
The IUPAC name of methyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate (CID 171018954) is methyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate.
What is the SMILES notation for methyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate?
The canonical SMILES for methyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate is COC(=O)Cc1cc([N+](=O)[O-])c(OC)cc1CBr.
What is the InChIKey of methyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate?
The InChIKey is IJJCWQHMEXNGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO5/c1-17-10-4-8(6-12)7(5-11(14)18-2)3-9(10)13(15)16/h3-4H,5-6H2,1-2H3.
What are the key properties of methyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate?
methyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate has a molecular weight of 318.12 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate is sourced from PubChem (CID 171018954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).