ethyl 3-bromo-4-iodo-5-nitrobenzoate

C9H7BrINO4 — CID 43449000

IUPACethyl 3-bromo-4-iodo-5-nitrobenzoate
SMILESCCOC(=O)c1cc(Br)c(I)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7BrINO4/c1-2-16-9(13)5-3-6(10)8(11)7(4-5)12(14)15/h3-4H,2H2,1H3
InChIKeyJBEYQLYQEYDVDZ-UHFFFAOYSA-N
MW399.97 g/mol
LogP3.14
Rot. Bonds3

About ethyl 3-bromo-4-iodo-5-nitrobenzoate

ethyl 3-bromo-4-iodo-5-nitrobenzoate (PubChem CID 43449000) has the molecular formula C9H7BrINO4 and a molecular weight of 399.97 g/mol. Its IUPAC name is ethyl 3-bromo-4-iodo-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-iodo-5-nitrobenzoate
PubChem CID43449000
Molecular FormulaC9H7BrINO4
Molecular Weight399.97 g/mol
Exact Mass398.86
IUPAC Nameethyl 3-bromo-4-iodo-5-nitrobenzoate
SMILESCCOC(=O)c1cc(Br)c(I)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7BrINO4/c1-2-16-9(13)5-3-6(10)8(11)7(4-5)12(14)15/h3-4H,2H2,1H3
InChIKeyJBEYQLYQEYDVDZ-UHFFFAOYSA-N
XLogP3.14
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.97
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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 3-chloro-4-iodo-5-nitrobenzoate
CID 103222522
ethyl 4-fluoro-3-methyl-5-nitrobenzoate
CID 63210460
ethyl 4-chloro-3-methyl-5-nitrobenzoate
CID 70402498
ethyl 3-bromo-5-iodo-4-methylbenzoate
CID 79884560
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
ethyl 5-bromo-2-methyl-4-nitrobenzoate
CID 134633548
ethyl 4-(1-aminoethyl)-3-nitrobenzoate
CID 10561893
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
ethyl 5-bromo-2-fluoro-4-nitrobenzoate
CID 134633545
ethyl 4-cyano-3-fluoro-5-nitrobenzoate
CID 134645242

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-iodo-5-nitrobenzoate?
The IUPAC name of ethyl 3-bromo-4-iodo-5-nitrobenzoate (CID 43449000) is ethyl 3-bromo-4-iodo-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-bromo-4-iodo-5-nitrobenzoate?
The canonical SMILES for ethyl 3-bromo-4-iodo-5-nitrobenzoate is CCOC(=O)c1cc(Br)c(I)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-bromo-4-iodo-5-nitrobenzoate?
The InChIKey is JBEYQLYQEYDVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrINO4/c1-2-16-9(13)5-3-6(10)8(11)7(4-5)12(14)15/h3-4H,2H2,1H3.
What are the key properties of ethyl 3-bromo-4-iodo-5-nitrobenzoate?
ethyl 3-bromo-4-iodo-5-nitrobenzoate has a molecular weight of 399.97 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-iodo-5-nitrobenzoate is sourced from PubChem (CID 43449000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).