2-(4-methylphenoxy)ethyl 4-bromo-3-nitrobenzoate

C16H14BrNO5 — CID 7363276

IUPAC2-(4-methylphenoxy)ethyl 4-bromo-3-nitrobenzoate
SMILESCc1ccc(OCCOC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H14BrNO5/c1-11-2-5-13(6-3-11)22-8-9-23-16(19)12-4-7-14(17)15(10-12)18(20)21/h2-7,10H,8-9H2,1H3
InChIKeyDSSYYPVYHLMPEU-UHFFFAOYSA-N
MW380.19 g/mol
LogP3.90
Rot. Bonds6

About 2-(4-methylphenoxy)ethyl 4-bromo-3-nitrobenzoate

2-(4-methylphenoxy)ethyl 4-bromo-3-nitrobenzoate (PubChem CID 7363276) has the molecular formula C16H14BrNO5 and a molecular weight of 380.19 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethyl 4-bromo-3-nitrobenzoate
PubChem CID7363276
Molecular FormulaC16H14BrNO5
Molecular Weight380.19 g/mol
Exact Mass379.01
IUPAC Name2-(4-methylphenoxy)ethyl 4-bromo-3-nitrobenzoate
SMILESCc1ccc(OCCOC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H14BrNO5/c1-11-2-5-13(6-3-11)22-8-9-23-16(19)12-4-7-14(17)15(10-12)18(20)21/h2-7,10H,8-9H2,1H3
InChIKeyDSSYYPVYHLMPEU-UHFFFAOYSA-N
XLogP3.90
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 53.90
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-phenoxyethyl 4-bromo-3-nitrobenzoate
CID 7363278
2-propoxyethyl 4-bromo-3-nitrobenzoate
CID 63840465
2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate
CID 2628355
2-(4-fluorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261702
2-(4-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
CID 2620240
2-(3-bromophenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate
CID 7361712
2-(4-chlorophenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
CID 2620204
2-(4-chlorophenoxy)ethyl 4-methylbenzoate
CID 126608900
phenacyl 4-bromo-3-nitrobenzoate
CID 1422605
2-(4-bromophenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2443530
[4-[2-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-bromo-3-nitrobenzoate
CID 3092103
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-bromo-3-nitrobenzoate
CID 7726125

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl 4-bromo-3-nitrobenzoate?
The IUPAC name of 2-(4-methylphenoxy)ethyl 4-bromo-3-nitrobenzoate (CID 7363276) is 2-(4-methylphenoxy)ethyl 4-bromo-3-nitrobenzoate.
What is the SMILES notation for 2-(4-methylphenoxy)ethyl 4-bromo-3-nitrobenzoate?
The canonical SMILES for 2-(4-methylphenoxy)ethyl 4-bromo-3-nitrobenzoate is Cc1ccc(OCCOC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)ethyl 4-bromo-3-nitrobenzoate?
The InChIKey is DSSYYPVYHLMPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO5/c1-11-2-5-13(6-3-11)22-8-9-23-16(19)12-4-7-14(17)15(10-12)18(20)21/h2-7,10H,8-9H2,1H3.
What are the key properties of 2-(4-methylphenoxy)ethyl 4-bromo-3-nitrobenzoate?
2-(4-methylphenoxy)ethyl 4-bromo-3-nitrobenzoate has a molecular weight of 380.19 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)ethyl 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 7363276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).