1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone

C12H15NO6 — CID 10539898

IUPAC1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
SMILESCOCCOc1cc([N+](=O)[O-])c(C(C)=O)cc1OC
InChIInChI=1S/C12H15NO6/c1-8(14)9-6-11(18-3)12(19-5-4-17-2)7-10(9)13(15)16/h6-7H,4-5H2,1-3H3
InChIKeyIYDWIPBHBGYFJH-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.83
Rot. Bonds7

About 1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone

1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone (PubChem CID 10539898) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
PubChem CID10539898
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
SMILESCOCCOc1cc([N+](=O)[O-])c(C(C)=O)cc1OC
InChIInChI=1S/C12H15NO6/c1-8(14)9-6-11(18-3)12(19-5-4-17-2)7-10(9)13(15)16/h6-7H,4-5H2,1-3H3
InChIKeyIYDWIPBHBGYFJH-UHFFFAOYSA-N
XLogP1.83
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone
CID 71743727
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
1-[4-(2-azidoethoxy)-5-methoxy-2-nitrophenyl]ethanone
CID 59523504
1-(5-methoxy-2-nitro-4-prop-2-ynoxyphenyl)ethanone
CID 121015310
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
3-(4-acetyl-2-methoxy-5-nitrophenoxy)propyl acetate;3-(4-acetyl-2-methoxyphenoxy)propyl acetate
CID 67588721
ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
CID 11186961
(4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate
CID 55467373
2-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoyloxy]ethyl 2-bromo-2-methylpropanoate
CID 132918246
1-[2-amino-5-methoxy-4-(2-methoxyethoxy)phenyl]ethanone
CID 10823895
1-(5-methoxy-2-nitro-4-prop-2-enoxyphenyl)ethanone;1-(3-methoxy-4-prop-2-enoxyphenyl)ethanone
CID 160898664

Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone (CID 10539898) is 1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone is COCCOc1cc([N+](=O)[O-])c(C(C)=O)cc1OC.
What is the InChIKey of 1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone?
The InChIKey is IYDWIPBHBGYFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-8(14)9-6-11(18-3)12(19-5-4-17-2)7-10(9)13(15)16/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone?
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone has a molecular weight of 269.25 g/mol, XLogP of 1.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone is sourced from PubChem (CID 10539898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).