ethyl 2-[2-(bromomethyl)-3-methyl-5-nitrophenyl]acetate

C12H14BrNO4 — CID 171018119

IUPACethyl 2-[2-(bromomethyl)-3-methyl-5-nitrophenyl]acetate
SMILESCCOC(=O)Cc1cc([N+](=O)[O-])cc(C)c1CBr
InChIInChI=1S/C12H14BrNO4/c1-3-18-12(15)6-9-5-10(14(16)17)4-8(2)11(9)7-13/h4-5H,3,6-7H2,1-2H3
InChIKeyAGCIGKLGRJUNLX-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.90
Rot. Bonds5

About ethyl 2-[2-(bromomethyl)-3-methyl-5-nitrophenyl]acetate

ethyl 2-[2-(bromomethyl)-3-methyl-5-nitrophenyl]acetate (PubChem CID 171018119) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is ethyl 2-[2-(bromomethyl)-3-methyl-5-nitrophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(bromomethyl)-3-methyl-5-nitrophenyl]acetate
PubChem CID171018119
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Nameethyl 2-[2-(bromomethyl)-3-methyl-5-nitrophenyl]acetate
SMILESCCOC(=O)Cc1cc([N+](=O)[O-])cc(C)c1CBr
InChIInChI=1S/C12H14BrNO4/c1-3-18-12(15)6-9-5-10(14(16)17)4-8(2)11(9)7-13/h4-5H,3,6-7H2,1-2H3
InChIKeyAGCIGKLGRJUNLX-UHFFFAOYSA-N
XLogP2.90
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.90
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-(2-chloro-6-methyl-4-nitrophenyl)acetate
CID 171028477
ethyl 2-(2-cyano-3-methyl-5-nitrophenyl)acetate
CID 134632168
ethyl 2-[2-(bromomethyl)-5-fluoro-3-methylphenyl]acetate
CID 171017496
ethyl 2-(3-cyano-2-ethyl-5-nitrophenyl)acetate
CID 134614711
ethyl 2-(2,3-difluoro-5-nitrophenyl)acetate
CID 121228590
ethyl 2-[3-(aminomethyl)-2-cyano-5-nitrophenyl]acetate
CID 134654943
ethyl 2-[2-(chloromethyl)-3-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171019460
ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate
CID 134615202
ethyl 2-(3-methoxy-5-nitrophenyl)acetate
CID 134640478
methyl 2-(2-amino-6-methyl-4-nitrophenyl)acetate
CID 171030720
ethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate
CID 171013470
ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
CID 171006397

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(bromomethyl)-3-methyl-5-nitrophenyl]acetate?
The IUPAC name of ethyl 2-[2-(bromomethyl)-3-methyl-5-nitrophenyl]acetate (CID 171018119) is ethyl 2-[2-(bromomethyl)-3-methyl-5-nitrophenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(bromomethyl)-3-methyl-5-nitrophenyl]acetate?
The canonical SMILES for ethyl 2-[2-(bromomethyl)-3-methyl-5-nitrophenyl]acetate is CCOC(=O)Cc1cc([N+](=O)[O-])cc(C)c1CBr.
What is the InChIKey of ethyl 2-[2-(bromomethyl)-3-methyl-5-nitrophenyl]acetate?
The InChIKey is AGCIGKLGRJUNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-3-18-12(15)6-9-5-10(14(16)17)4-8(2)11(9)7-13/h4-5H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2-[2-(bromomethyl)-3-methyl-5-nitrophenyl]acetate?
ethyl 2-[2-(bromomethyl)-3-methyl-5-nitrophenyl]acetate has a molecular weight of 316.15 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(bromomethyl)-3-methyl-5-nitrophenyl]acetate is sourced from PubChem (CID 171018119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).