acetyl 3-(4-nitrophenoxy)propanoate

C11H11NO6 — CID 174384250

IUPACacetyl 3-(4-nitrophenoxy)propanoate
SMILESCC(=O)OC(=O)CCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO6/c1-8(13)18-11(14)6-7-17-10-4-2-9(3-5-10)12(15)16/h2-5H,6-7H2,1H3
InChIKeyYGXIDAWVGBAJHI-UHFFFAOYSA-N
MW253.21 g/mol
LogP1.45
Rot. Bonds5

About acetyl 3-(4-nitrophenoxy)propanoate

acetyl 3-(4-nitrophenoxy)propanoate (PubChem CID 174384250) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is acetyl 3-(4-nitrophenoxy)propanoate.

Molecular Properties

Compound Nameacetyl 3-(4-nitrophenoxy)propanoate
PubChem CID174384250
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Nameacetyl 3-(4-nitrophenoxy)propanoate
SMILESCC(=O)OC(=O)CCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO6/c1-8(13)18-11(14)6-7-17-10-4-2-9(3-5-10)12(15)16/h2-5H,6-7H2,1H3
InChIKeyYGXIDAWVGBAJHI-UHFFFAOYSA-N
XLogP1.45
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

3-(4-nitrophenoxy)propanoate
CID 6993075
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
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 2-[2-(4-nitrophenoxy)ethylamino]acetate
CID 54915146
(E)-2-methyl-5-(4-nitrophenoxy)pent-2-enoic acid
CID 66808063
2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate
CID 2414866
N,N-bis[(4-nitrophenoxy)methyl]acetamide
CID 4167536
propan-2-yl 6-(4-nitrophenoxy)-2-oxohexanoate
CID 18370961
1-nitro-4-octadecoxybenzene
CID 4258205
N-(2-methylphenyl)-3-(4-nitrophenoxy)propanamide
CID 38770498

Frequently Asked Questions

What is the IUPAC name of acetyl 3-(4-nitrophenoxy)propanoate?
The IUPAC name of acetyl 3-(4-nitrophenoxy)propanoate (CID 174384250) is acetyl 3-(4-nitrophenoxy)propanoate.
What is the SMILES notation for acetyl 3-(4-nitrophenoxy)propanoate?
The canonical SMILES for acetyl 3-(4-nitrophenoxy)propanoate is CC(=O)OC(=O)CCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of acetyl 3-(4-nitrophenoxy)propanoate?
The InChIKey is YGXIDAWVGBAJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6/c1-8(13)18-11(14)6-7-17-10-4-2-9(3-5-10)12(15)16/h2-5H,6-7H2,1H3.
What are the key properties of acetyl 3-(4-nitrophenoxy)propanoate?
acetyl 3-(4-nitrophenoxy)propanoate has a molecular weight of 253.21 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 3-(4-nitrophenoxy)propanoate is sourced from PubChem (CID 174384250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).