2-phenoxyethyl 4-bromo-3-nitrobenzoate

C15H12BrNO5 — CID 7363278

IUPAC2-phenoxyethyl 4-bromo-3-nitrobenzoate
SMILESO=C(OCCOc1ccccc1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12BrNO5/c16-13-7-6-11(10-14(13)17(19)20)15(18)22-9-8-21-12-4-2-1-3-5-12/h1-7,10H,8-9H2
InChIKeySTUXDLDPZOIWRK-UHFFFAOYSA-N
MW366.17 g/mol
LogP3.59
Rot. Bonds6

About 2-phenoxyethyl 4-bromo-3-nitrobenzoate

2-phenoxyethyl 4-bromo-3-nitrobenzoate (PubChem CID 7363278) has the molecular formula C15H12BrNO5 and a molecular weight of 366.17 g/mol. Its IUPAC name is 2-phenoxyethyl 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name2-phenoxyethyl 4-bromo-3-nitrobenzoate
PubChem CID7363278
Molecular FormulaC15H12BrNO5
Molecular Weight366.17 g/mol
Exact Mass364.99
IUPAC Name2-phenoxyethyl 4-bromo-3-nitrobenzoate
SMILESO=C(OCCOc1ccccc1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12BrNO5/c16-13-7-6-11(10-14(13)17(19)20)15(18)22-9-8-21-12-4-2-1-3-5-12/h1-7,10H,8-9H2
InChIKeySTUXDLDPZOIWRK-UHFFFAOYSA-N
XLogP3.59
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.17
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(4-methylphenoxy)ethyl 4-bromo-3-nitrobenzoate
CID 7363276
phenacyl 4-bromo-3-nitrobenzoate
CID 1422605
3-phenoxypropyl 3-fluoro-4-nitrobenzoate
CID 56506305
2-propoxyethyl 4-bromo-3-nitrobenzoate
CID 63840465
2-(3-bromophenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate
CID 7361712
2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate
CID 2628355
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17151457
4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide
CID 52712998
propyl 3-nitro-4-phenoxybenzoate
CID 59878183
2-(4-fluorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261702
2-(4-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
CID 2620240
bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate
CID 167602955

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 4-bromo-3-nitrobenzoate?
The IUPAC name of 2-phenoxyethyl 4-bromo-3-nitrobenzoate (CID 7363278) is 2-phenoxyethyl 4-bromo-3-nitrobenzoate.
What is the SMILES notation for 2-phenoxyethyl 4-bromo-3-nitrobenzoate?
The canonical SMILES for 2-phenoxyethyl 4-bromo-3-nitrobenzoate is O=C(OCCOc1ccccc1)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 2-phenoxyethyl 4-bromo-3-nitrobenzoate?
The InChIKey is STUXDLDPZOIWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO5/c16-13-7-6-11(10-14(13)17(19)20)15(18)22-9-8-21-12-4-2-1-3-5-12/h1-7,10H,8-9H2.
What are the key properties of 2-phenoxyethyl 4-bromo-3-nitrobenzoate?
2-phenoxyethyl 4-bromo-3-nitrobenzoate has a molecular weight of 366.17 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 7363278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).