ethyl 2-[2-(bromomethyl)-4-methoxy-6-nitrophenyl]acetate

C12H14BrNO5 — CID 171018623

IUPACethyl 2-[2-(bromomethyl)-4-methoxy-6-nitrophenyl]acetate
SMILESCCOC(=O)Cc1c(CBr)cc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrNO5/c1-3-19-12(15)6-10-8(7-13)4-9(18-2)5-11(10)14(16)17/h4-5H,3,6-7H2,1-2H3
InChIKeyWJGXYXPGQLDLQA-UHFFFAOYSA-N
MW332.15 g/mol
LogP2.60
Rot. Bonds6

About ethyl 2-[2-(bromomethyl)-4-methoxy-6-nitrophenyl]acetate

ethyl 2-[2-(bromomethyl)-4-methoxy-6-nitrophenyl]acetate (PubChem CID 171018623) has the molecular formula C12H14BrNO5 and a molecular weight of 332.15 g/mol. Its IUPAC name is ethyl 2-[2-(bromomethyl)-4-methoxy-6-nitrophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(bromomethyl)-4-methoxy-6-nitrophenyl]acetate
PubChem CID171018623
Molecular FormulaC12H14BrNO5
Molecular Weight332.15 g/mol
Exact Mass331.01
IUPAC Nameethyl 2-[2-(bromomethyl)-4-methoxy-6-nitrophenyl]acetate
SMILESCCOC(=O)Cc1c(CBr)cc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrNO5/c1-3-19-12(15)6-10-8(7-13)4-9(18-2)5-11(10)14(16)17/h4-5H,3,6-7H2,1-2H3
InChIKeyWJGXYXPGQLDLQA-UHFFFAOYSA-N
XLogP2.60
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 52.60
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

ethyl 2-[2-(bromomethyl)-6-cyano-4-methoxyphenyl]acetate
CID 134652910
methyl 2-(2-amino-4-methoxy-6-nitrophenyl)acetate
CID 171030688
ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate
CID 134615202
ethyl 2-(3-methoxy-5-nitrophenyl)acetate
CID 134640478
ethyl 2-(4-bromo-2-fluoro-6-nitrophenyl)acetate
CID 134633256
ethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate
CID 171013470
2-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid
CID 171007604
ethyl 2-(2,3-dibromo-6-nitrophenyl)acetate
CID 171006447
ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 23523593
ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
CID 171006397
ethyl 2-(bromomethyl)-4-methyl-6-nitrobenzoate
CID 171018503
2-(2-chloro-4-methoxy-6-nitrophenyl)acetic acid
CID 171002728

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(bromomethyl)-4-methoxy-6-nitrophenyl]acetate?
The IUPAC name of ethyl 2-[2-(bromomethyl)-4-methoxy-6-nitrophenyl]acetate (CID 171018623) is ethyl 2-[2-(bromomethyl)-4-methoxy-6-nitrophenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(bromomethyl)-4-methoxy-6-nitrophenyl]acetate?
The canonical SMILES for ethyl 2-[2-(bromomethyl)-4-methoxy-6-nitrophenyl]acetate is CCOC(=O)Cc1c(CBr)cc(OC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[2-(bromomethyl)-4-methoxy-6-nitrophenyl]acetate?
The InChIKey is WJGXYXPGQLDLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5/c1-3-19-12(15)6-10-8(7-13)4-9(18-2)5-11(10)14(16)17/h4-5H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2-[2-(bromomethyl)-4-methoxy-6-nitrophenyl]acetate?
ethyl 2-[2-(bromomethyl)-4-methoxy-6-nitrophenyl]acetate has a molecular weight of 332.15 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(bromomethyl)-4-methoxy-6-nitrophenyl]acetate is sourced from PubChem (CID 171018623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).