ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate

C10H9Br2NO4 — CID 171006397

IUPACethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
SMILESCCOC(=O)Cc1cc(Br)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9Br2NO4/c1-2-17-10(14)4-6-3-7(11)8(12)5-9(6)13(15)16/h3,5H,2,4H2,1H3
InChIKeyNAZWZGRKVUDQQW-UHFFFAOYSA-N
MW366.99 g/mol
LogP3.23
Rot. Bonds4

About ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate

ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate (PubChem CID 171006397) has the molecular formula C10H9Br2NO4 and a molecular weight of 366.99 g/mol. Its IUPAC name is ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
PubChem CID171006397
Molecular FormulaC10H9Br2NO4
Molecular Weight366.99 g/mol
Exact Mass364.89
IUPAC Nameethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
SMILESCCOC(=O)Cc1cc(Br)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9Br2NO4/c1-2-17-10(14)4-6-3-7(11)8(12)5-9(6)13(15)16/h3,5H,2,4H2,1H3
InChIKeyNAZWZGRKVUDQQW-UHFFFAOYSA-N
XLogP3.23
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.99
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(bromomethyl)-5-chloro-2-nitrophenyl]acetate
CID 171013470
ethyl 2-(5-formyl-4-methyl-2-nitrophenyl)acetate
CID 171010563
ethyl 2-(2,3-dibromo-6-nitrophenyl)acetate
CID 171006447
ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate
CID 15892658
ethyl 2-(5-cyano-4-hydroxy-2-nitrophenyl)acetate
CID 134655507
ethyl 2-(4-bromo-6-nitro-3-pyridinyl)acetate
CID 133097965
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
ethyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-nitrophenyl]acetate
CID 171017336
ethyl 2-(4-bromo-2-fluoro-6-nitrophenyl)acetate
CID 134633256
ethyl 2-(4-bromo-2-fluoro-3-nitrophenyl)acetate
CID 134633251
ethyl 2-(2-formyl-5-methyl-3-nitrophenyl)acetate
CID 171011263
ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate
CID 171021629

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate?
The IUPAC name of ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate (CID 171006397) is ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate is CCOC(=O)Cc1cc(Br)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate?
The InChIKey is NAZWZGRKVUDQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2NO4/c1-2-17-10(14)4-6-3-7(11)8(12)5-9(6)13(15)16/h3,5H,2,4H2,1H3.
What are the key properties of ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate?
ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate has a molecular weight of 366.99 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate is sourced from PubChem (CID 171006397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).