ethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate

C11H11BrClNO4 — CID 171013470

IUPACethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate
SMILESCCOC(=O)Cc1cc(Cl)c(CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrClNO4/c1-2-18-11(15)5-7-3-9(13)8(6-12)4-10(7)14(16)17/h3-4H,2,5-6H2,1H3
InChIKeyOHVZXFFPUOEELK-UHFFFAOYSA-N
MW336.57 g/mol
LogP3.25
Rot. Bonds5

About ethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate

ethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate (PubChem CID 171013470) has the molecular formula C11H11BrClNO4 and a molecular weight of 336.57 g/mol. Its IUPAC name is ethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate
PubChem CID171013470
Molecular FormulaC11H11BrClNO4
Molecular Weight336.57 g/mol
Exact Mass334.96
IUPAC Nameethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate
SMILESCCOC(=O)Cc1cc(Cl)c(CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrClNO4/c1-2-18-11(15)5-7-3-9(13)8(6-12)4-10(7)14(16)17/h3-4H,2,5-6H2,1H3
InChIKeyOHVZXFFPUOEELK-UHFFFAOYSA-N
XLogP3.25
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.57
LogP ≤ 53.25
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

ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
CID 171006397
ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate
CID 15892658
ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate
CID 171021629
ethyl 2-(2-chloro-4-cyano-5-nitrophenyl)acetate
CID 134653313
ethyl 2-[5-(bromomethyl)-4-chloro-2-methylphenyl]acetate
CID 171012945
ethyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-nitrophenyl]acetate
CID 171017336
ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate
CID 10733409
ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171017811
ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 23523593
ethyl 2-(5-formyl-4-methyl-2-nitrophenyl)acetate
CID 171010563
ethyl 2-[2-(bromomethyl)-4-methoxy-6-nitrophenyl]acetate
CID 171018623
ethyl 2-(5-cyano-4-hydroxy-2-nitrophenyl)acetate
CID 134655507

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate?
The IUPAC name of ethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate (CID 171013470) is ethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate?
The canonical SMILES for ethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate is CCOC(=O)Cc1cc(Cl)c(CBr)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate?
The InChIKey is OHVZXFFPUOEELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO4/c1-2-18-11(15)5-7-3-9(13)8(6-12)4-10(7)14(16)17/h3-4H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate?
ethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate has a molecular weight of 336.57 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate is sourced from PubChem (CID 171013470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).