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

C11H12N4O5 — CID 59523504

IUPAC1-[4-(2-azidoethoxy)-5-methoxy-2-nitrophenyl]ethanone
SMILESCOc1cc(C(C)=O)c([N+](=O)[O-])cc1OCCN=[N+]=[N-]
InChIInChI=1S/C11H12N4O5/c1-7(16)8-5-10(19-2)11(6-9(8)15(17)18)20-4-3-13-14-12/h5-6H,3-4H2,1-2H3
InChIKeyQJSJJPCEAZPMDP-UHFFFAOYSA-N
MW280.24 g/mol
LogP2.50
Rot. Bonds7

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

1-[4-(2-azidoethoxy)-5-methoxy-2-nitrophenyl]ethanone (PubChem CID 59523504) has the molecular formula C11H12N4O5 and a molecular weight of 280.24 g/mol. Its IUPAC name is 1-[4-(2-azidoethoxy)-5-methoxy-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-azidoethoxy)-5-methoxy-2-nitrophenyl]ethanone
PubChem CID59523504
Molecular FormulaC11H12N4O5
Molecular Weight280.24 g/mol
Exact Mass280.08
IUPAC Name1-[4-(2-azidoethoxy)-5-methoxy-2-nitrophenyl]ethanone
SMILESCOc1cc(C(C)=O)c([N+](=O)[O-])cc1OCCN=[N+]=[N-]
InChIInChI=1S/C11H12N4O5/c1-7(16)8-5-10(19-2)11(6-9(8)15(17)18)20-4-3-13-14-12/h5-6H,3-4H2,1-2H3
InChIKeyQJSJJPCEAZPMDP-UHFFFAOYSA-N
XLogP2.50
TPSA127.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
1-(2-azidoethoxy)-2-methoxy-4-methyl-5-nitrobenzene
CID 175369971
1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone
CID 71743727
1-(5-methoxy-2-nitro-4-prop-2-ynoxyphenyl)ethanone
CID 121015310
2-(2-azidoethoxy)-1-methoxy-4-nitrobenzene
CID 61397125
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
1-(5-methoxy-2-nitro-4-prop-2-enoxyphenyl)ethanone;1-(3-methoxy-4-prop-2-enoxyphenyl)ethanone
CID 160898664
2-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoyloxy]ethyl 2-bromo-2-methylpropanoate
CID 132918246
4-[3-(dimethylamino)propoxy]-5-methoxy-2-nitrobenzoic acid
CID 114525458
4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 90433166
5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid
CID 146673793

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-azidoethoxy)-5-methoxy-2-nitrophenyl]ethanone?
The IUPAC name of 1-[4-(2-azidoethoxy)-5-methoxy-2-nitrophenyl]ethanone (CID 59523504) is 1-[4-(2-azidoethoxy)-5-methoxy-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-(2-azidoethoxy)-5-methoxy-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-(2-azidoethoxy)-5-methoxy-2-nitrophenyl]ethanone is COc1cc(C(C)=O)c([N+](=O)[O-])cc1OCCN=[N+]=[N-].
What is the InChIKey of 1-[4-(2-azidoethoxy)-5-methoxy-2-nitrophenyl]ethanone?
The InChIKey is QJSJJPCEAZPMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O5/c1-7(16)8-5-10(19-2)11(6-9(8)15(17)18)20-4-3-13-14-12/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-[4-(2-azidoethoxy)-5-methoxy-2-nitrophenyl]ethanone?
1-[4-(2-azidoethoxy)-5-methoxy-2-nitrophenyl]ethanone has a molecular weight of 280.24 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-azidoethoxy)-5-methoxy-2-nitrophenyl]ethanone is sourced from PubChem (CID 59523504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).