[5-(1,3-dioxolan-2-yl)-2-methoxy-3-nitrophenyl] acetate

C12H13NO7 — CID 12928000

IUPAC[5-(1,3-dioxolan-2-yl)-2-methoxy-3-nitrophenyl] acetate
SMILESCOc1c(OC(C)=O)cc(C2OCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO7/c1-7(14)20-10-6-8(12-18-3-4-19-12)5-9(13(15)16)11(10)17-2/h5-6,12H,3-4H2,1-2H3
InChIKeyLXNOLYMAGQRREP-UHFFFAOYSA-N
MW283.24 g/mol
LogP1.57
Rot. Bonds4

About [5-(1,3-dioxolan-2-yl)-2-methoxy-3-nitrophenyl] acetate

[5-(1,3-dioxolan-2-yl)-2-methoxy-3-nitrophenyl] acetate (PubChem CID 12928000) has the molecular formula C12H13NO7 and a molecular weight of 283.24 g/mol. Its IUPAC name is [5-(1,3-dioxolan-2-yl)-2-methoxy-3-nitrophenyl] acetate.

Molecular Properties

Compound Name[5-(1,3-dioxolan-2-yl)-2-methoxy-3-nitrophenyl] acetate
PubChem CID12928000
Molecular FormulaC12H13NO7
Molecular Weight283.24 g/mol
Exact Mass283.07
IUPAC Name[5-(1,3-dioxolan-2-yl)-2-methoxy-3-nitrophenyl] acetate
SMILESCOc1c(OC(C)=O)cc(C2OCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO7/c1-7(14)20-10-6-8(12-18-3-4-19-12)5-9(13(15)16)11(10)17-2/h5-6,12H,3-4H2,1-2H3
InChIKeyLXNOLYMAGQRREP-UHFFFAOYSA-N
XLogP1.57
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-4-(1,3-dioxolan-2-yl)-6-methoxyphenyl] acetate
CID 170874264
(2-acetyloxy-3,5-dinitrophenyl) acetate
CID 19389181
4-(1,3-dioxolan-2-yl)-5-methoxy-2-nitrophenol
CID 134226494
2-methoxy-6-nitro-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenol
CID 23056679
ethyl 4-(3-ethoxy-4-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844813
(4-cyano-2-methoxy-6-nitrophenyl) acetate
CID 19622649
ethyl 4-(3-ethoxy-4-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844795
[2-methoxy-4-(4-methyl-1,3-dioxan-2-yl)phenyl] acetate
CID 154372128
5-acetyl-4-(4-methoxy-3-nitrophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 50888139
5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxy-6-nitrophenyl] acetate
CID 126409815
(3-hydroxy-6-nitro-1-oxo-3H-2-benzofuran-5-yl) acetate
CID 172602495

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-dioxolan-2-yl)-2-methoxy-3-nitrophenyl] acetate?
The IUPAC name of [5-(1,3-dioxolan-2-yl)-2-methoxy-3-nitrophenyl] acetate (CID 12928000) is [5-(1,3-dioxolan-2-yl)-2-methoxy-3-nitrophenyl] acetate.
What is the SMILES notation for [5-(1,3-dioxolan-2-yl)-2-methoxy-3-nitrophenyl] acetate?
The canonical SMILES for [5-(1,3-dioxolan-2-yl)-2-methoxy-3-nitrophenyl] acetate is COc1c(OC(C)=O)cc(C2OCCO2)cc1[N+](=O)[O-].
What is the InChIKey of [5-(1,3-dioxolan-2-yl)-2-methoxy-3-nitrophenyl] acetate?
The InChIKey is LXNOLYMAGQRREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO7/c1-7(14)20-10-6-8(12-18-3-4-19-12)5-9(13(15)16)11(10)17-2/h5-6,12H,3-4H2,1-2H3.
What are the key properties of [5-(1,3-dioxolan-2-yl)-2-methoxy-3-nitrophenyl] acetate?
[5-(1,3-dioxolan-2-yl)-2-methoxy-3-nitrophenyl] acetate has a molecular weight of 283.24 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-dioxolan-2-yl)-2-methoxy-3-nitrophenyl] acetate is sourced from PubChem (CID 12928000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).