3-(4-nitrophenoxy)propanoate

C9H8NO5- — CID 6993075

IUPAC3-(4-nitrophenoxy)propanoate
SMILESO=C([O-])CCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO5/c11-9(12)5-6-15-8-3-1-7(2-4-8)10(13)14/h1-4H,5-6H2,(H,11,12)/p-1
InChIKeyRRQDYEMTBDVXQY-UHFFFAOYSA-M
MW210.17 g/mol
LogP0.11
Rot. Bonds5

About 3-(4-nitrophenoxy)propanoate

3-(4-nitrophenoxy)propanoate (PubChem CID 6993075) has the molecular formula C9H8NO5- and a molecular weight of 210.17 g/mol. Its IUPAC name is 3-(4-nitrophenoxy)propanoate.

Molecular Properties

Compound Name3-(4-nitrophenoxy)propanoate
PubChem CID6993075
Molecular FormulaC9H8NO5-
Molecular Weight210.17 g/mol
Exact Mass210.04
IUPAC Name3-(4-nitrophenoxy)propanoate
SMILESO=C([O-])CCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO5/c11-9(12)5-6-15-8-3-1-7(2-4-8)10(13)14/h1-4H,5-6H2,(H,11,12)/p-1
InChIKeyRRQDYEMTBDVXQY-UHFFFAOYSA-M
XLogP0.11
TPSA92.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.17
LogP ≤ 50.11
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

acetyl 3-(4-nitrophenoxy)propanoate
CID 174384250
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
4-(4-nitrophenoxy)-1-(4-phenoxyphenoxy)butan-2-one
CID 23790586
1-(3-iodopropoxy)-4-nitrobenzene
CID 15675890
(4-nitrophenyl)-[4-[8-[4-[(4-nitrophenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 102425996
2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 14691830
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
methyl 2-[2-(4-nitrophenoxy)ethylamino]acetate
CID 54915146
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669
3-(4-nitrophenoxy)propane-1-sulfonic acid
CID 3017110

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenoxy)propanoate?
The IUPAC name of 3-(4-nitrophenoxy)propanoate (CID 6993075) is 3-(4-nitrophenoxy)propanoate.
What is the SMILES notation for 3-(4-nitrophenoxy)propanoate?
The canonical SMILES for 3-(4-nitrophenoxy)propanoate is O=C([O-])CCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrophenoxy)propanoate?
The InChIKey is RRQDYEMTBDVXQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9NO5/c11-9(12)5-6-15-8-3-1-7(2-4-8)10(13)14/h1-4H,5-6H2,(H,11,12)/p-1.
What are the key properties of 3-(4-nitrophenoxy)propanoate?
3-(4-nitrophenoxy)propanoate has a molecular weight of 210.17 g/mol, XLogP of 0.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenoxy)propanoate is sourced from PubChem (CID 6993075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).