3-(4-nitrophenoxy)benzoate

C13H8NO5- — CID 3680439

IUPAC3-(4-nitrophenoxy)benzoate
SMILESO=C([O-])c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H9NO5/c15-13(16)9-2-1-3-12(8-9)19-11-6-4-10(5-7-11)14(17)18/h1-8H,(H,15,16)/p-1
InChIKeyRMCHRSGYGNEWJY-UHFFFAOYSA-M
MW258.21 g/mol
LogP1.75
Rot. Bonds4

About 3-(4-nitrophenoxy)benzoate

3-(4-nitrophenoxy)benzoate (PubChem CID 3680439) has the molecular formula C13H8NO5- and a molecular weight of 258.21 g/mol. Its IUPAC name is 3-(4-nitrophenoxy)benzoate.

Molecular Properties

Compound Name3-(4-nitrophenoxy)benzoate
PubChem CID3680439
Molecular FormulaC13H8NO5-
Molecular Weight258.21 g/mol
Exact Mass258.04
IUPAC Name3-(4-nitrophenoxy)benzoate
SMILESO=C([O-])c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H9NO5/c15-13(16)9-2-1-3-12(8-9)19-11-6-4-10(5-7-11)14(17)18/h1-8H,(H,15,16)/p-1
InChIKeyRMCHRSGYGNEWJY-UHFFFAOYSA-M
XLogP1.75
TPSA92.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.21
LogP ≤ 51.75
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-[3-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone;palladium
CID 88696344
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
3-[4-nitro-2-(trifluoromethyl)phenoxy]benzoate
CID 6923587
5-methyl-2-[[3-(4-nitrophenoxy)benzoyl]amino]benzoate
CID 7038362
1-methyl-3-(4-nitrophenoxy)benzene
CID 16816
1-chloro-3-(4-nitrophenoxy)benzene
CID 16815
N-(2-methylphenyl)-3-(4-nitrophenoxy)benzamide
CID 2989529
3-(dimethylamino)-2-[3-(4-nitrophenoxy)benzoyl]prop-2-enenitrile
CID 54372867
[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
2-[4-[[3-(4-nitrophenoxy)benzoyl]amino]phenoxy]acetic acid
CID 17172355
[3-(4-nitrophenoxy)phenyl] 2-methylprop-2-enoate
CID 132783195

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenoxy)benzoate?
The IUPAC name of 3-(4-nitrophenoxy)benzoate (CID 3680439) is 3-(4-nitrophenoxy)benzoate.
What is the SMILES notation for 3-(4-nitrophenoxy)benzoate?
The canonical SMILES for 3-(4-nitrophenoxy)benzoate is O=C([O-])c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-(4-nitrophenoxy)benzoate?
The InChIKey is RMCHRSGYGNEWJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9NO5/c15-13(16)9-2-1-3-12(8-9)19-11-6-4-10(5-7-11)14(17)18/h1-8H,(H,15,16)/p-1.
What are the key properties of 3-(4-nitrophenoxy)benzoate?
3-(4-nitrophenoxy)benzoate has a molecular weight of 258.21 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenoxy)benzoate is sourced from PubChem (CID 3680439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).