1-methoxy-3-(4-nitrophenoxy)propan-2-one

C10H11NO5 — CID 107508000

IUPAC1-methoxy-3-(4-nitrophenoxy)propan-2-one
SMILESCOCC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO5/c1-15-6-9(12)7-16-10-4-2-8(3-5-10)11(13)14/h2-5H,6-7H2,1H3
InChIKeyQJQRCWSJERKSJI-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.19
Rot. Bonds6

About 1-methoxy-3-(4-nitrophenoxy)propan-2-one

1-methoxy-3-(4-nitrophenoxy)propan-2-one (PubChem CID 107508000) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 1-methoxy-3-(4-nitrophenoxy)propan-2-one.

Molecular Properties

Compound Name1-methoxy-3-(4-nitrophenoxy)propan-2-one
PubChem CID107508000
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name1-methoxy-3-(4-nitrophenoxy)propan-2-one
SMILESCOCC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO5/c1-15-6-9(12)7-16-10-4-2-8(3-5-10)11(13)14/h2-5H,6-7H2,1H3
InChIKeyQJQRCWSJERKSJI-UHFFFAOYSA-N
XLogP1.19
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.19
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

1-methoxy-3-(3-nitrophenoxy)propan-2-one
CID 107508001
1-(4-nitrophenoxy)-3-phenylpropan-2-one
CID 61031518
1-(4-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one
CID 61031388
4-hydroxy-1-methoxy-4-(4-nitrophenyl)butan-2-one
CID 11402179
1-(2-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one
CID 61031387
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
N'-[2-(4-nitrophenoxy)acetyl]butanehydrazide
CID 3510439
4-(4-nitrophenoxy)-1-(4-phenoxyphenoxy)butan-2-one
CID 23790586
2-(4-nitrophenoxy)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide
CID 3480695
1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 898904
N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502703
N-butan-2-yl-N-methyl-2-(4-nitrophenoxy)acetamide
CID 75872502

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-(4-nitrophenoxy)propan-2-one?
The IUPAC name of 1-methoxy-3-(4-nitrophenoxy)propan-2-one (CID 107508000) is 1-methoxy-3-(4-nitrophenoxy)propan-2-one.
What is the SMILES notation for 1-methoxy-3-(4-nitrophenoxy)propan-2-one?
The canonical SMILES for 1-methoxy-3-(4-nitrophenoxy)propan-2-one is COCC(=O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-methoxy-3-(4-nitrophenoxy)propan-2-one?
The InChIKey is QJQRCWSJERKSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-15-6-9(12)7-16-10-4-2-8(3-5-10)11(13)14/h2-5H,6-7H2,1H3.
What are the key properties of 1-methoxy-3-(4-nitrophenoxy)propan-2-one?
1-methoxy-3-(4-nitrophenoxy)propan-2-one has a molecular weight of 225.20 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(4-nitrophenoxy)propan-2-one is sourced from PubChem (CID 107508000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).