[acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate

C12H13NO7 — CID 824269

IUPAC[acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate
SMILESCOc1ccc(C(OC(C)=O)OC(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO7/c1-7(14)19-12(20-8(2)15)9-4-5-11(18-3)10(6-9)13(16)17/h4-6,12H,1-3H3
InChIKeyFYLSBODFVILKRR-UHFFFAOYSA-N
MW283.24 g/mol
LogP1.73
Rot. Bonds5

About [acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate

[acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate (PubChem CID 824269) has the molecular formula C12H13NO7 and a molecular weight of 283.24 g/mol. Its IUPAC name is [acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate.

Molecular Properties

Compound Name[acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate
PubChem CID824269
Molecular FormulaC12H13NO7
Molecular Weight283.24 g/mol
Exact Mass283.07
IUPAC Name[acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate
SMILESCOc1ccc(C(OC(C)=O)OC(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO7/c1-7(14)19-12(20-8(2)15)9-4-5-11(18-3)10(6-9)13(16)17/h4-6,12H,1-3H3
InChIKeyFYLSBODFVILKRR-UHFFFAOYSA-N
XLogP1.73
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

2-[acetyloxy-(4-methoxy-3-nitrophenyl)methyl]pent-2-enoic acid
CID 175131423
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
[(4-acetyl-3-methoxyphenyl)-acetyloxymethyl] acetate
CID 12982472
3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide
CID 171899886
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol
CID 171267602
methyl (3S)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247321
methyl (3R)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240607
methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate
CID 82348833
4-hydroxy-4-(4-methoxy-3-nitrophenyl)-3-(methylamino)butanoic acid
CID 82348827
2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid
CID 134655858
bromo-[1-(4-methoxy-3-nitrophenyl)ethyl]-triphenyl-λ5-phosphane
CID 175546043
1-[4-(4-methoxy-3-nitrophenoxy)phenyl]ethanol
CID 103201806

Frequently Asked Questions

What is the IUPAC name of [acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate?
The IUPAC name of [acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate (CID 824269) is [acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate.
What is the SMILES notation for [acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate?
The canonical SMILES for [acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate is COc1ccc(C(OC(C)=O)OC(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of [acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate?
The InChIKey is FYLSBODFVILKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO7/c1-7(14)19-12(20-8(2)15)9-4-5-11(18-3)10(6-9)13(16)17/h4-6,12H,1-3H3.
What are the key properties of [acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate?
[acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate has a molecular weight of 283.24 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate is sourced from PubChem (CID 824269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).