propyl 3-nitro-4-phenoxybenzoate

C16H15NO5 — CID 59878183

IUPACpropyl 3-nitro-4-phenoxybenzoate
SMILESCCCOC(=O)c1ccc(Oc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15NO5/c1-2-10-21-16(18)12-8-9-15(14(11-12)17(19)20)22-13-6-4-3-5-7-13/h3-9,11H,2,10H2,1H3
InChIKeyAWIZJRNRNCQYES-UHFFFAOYSA-N
MW301.30 g/mol
LogP3.95
Rot. Bonds6

About propyl 3-nitro-4-phenoxybenzoate

propyl 3-nitro-4-phenoxybenzoate (PubChem CID 59878183) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is propyl 3-nitro-4-phenoxybenzoate.

Molecular Properties

Compound Namepropyl 3-nitro-4-phenoxybenzoate
PubChem CID59878183
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Namepropyl 3-nitro-4-phenoxybenzoate
SMILESCCCOC(=O)c1ccc(Oc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15NO5/c1-2-10-21-16(18)12-8-9-15(14(11-12)17(19)20)22-13-6-4-3-5-7-13/h3-9,11H,2,10H2,1H3
InChIKeyAWIZJRNRNCQYES-UHFFFAOYSA-N
XLogP3.95
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3-nitro-4-phenoxyphenyl)-phenylmethanone
CID 3531975
(2-phenoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7361688
butyl 3-(2,4-dinitrophenoxy)-5-hydroxybenzoate
CID 101039852
2-phenoxyethyl 4-bromo-3-nitrobenzoate
CID 7363278
butyl 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenoxy]benzoate
CID 18230381
2-propoxyethyl 4-bromo-3-nitrobenzoate
CID 63840465
pentyl 4-amino-3-nitrobenzoate
CID 14047496
3-nitro-4-propoxybenzoyl chloride
CID 95732806
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanone
CID 9213139
1-[4-(2-ethylphenoxy)-3-nitrophenyl]ethanone
CID 9282374
propyl 4-(4-propoxycarbonylphenoxy)-3-(trifluoromethyl)benzoate
CID 139980831
3,5-dinitrobenzoyl chloride;propyl benzoate
CID 174221155

Frequently Asked Questions

What is the IUPAC name of propyl 3-nitro-4-phenoxybenzoate?
The IUPAC name of propyl 3-nitro-4-phenoxybenzoate (CID 59878183) is propyl 3-nitro-4-phenoxybenzoate.
What is the SMILES notation for propyl 3-nitro-4-phenoxybenzoate?
The canonical SMILES for propyl 3-nitro-4-phenoxybenzoate is CCCOC(=O)c1ccc(Oc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of propyl 3-nitro-4-phenoxybenzoate?
The InChIKey is AWIZJRNRNCQYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-2-10-21-16(18)12-8-9-15(14(11-12)17(19)20)22-13-6-4-3-5-7-13/h3-9,11H,2,10H2,1H3.
What are the key properties of propyl 3-nitro-4-phenoxybenzoate?
propyl 3-nitro-4-phenoxybenzoate has a molecular weight of 301.30 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-nitro-4-phenoxybenzoate is sourced from PubChem (CID 59878183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).