[2-acetyloxy-4-(1-hydroxy-2-nitroethyl)phenyl] acetate

C12H13NO7 — CID 22987256

IUPAC[2-acetyloxy-4-(1-hydroxy-2-nitroethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(O)C[N+](=O)[O-])cc1OC(C)=O
InChIInChI=1S/C12H13NO7/c1-7(14)19-11-4-3-9(10(16)6-13(17)18)5-12(11)20-8(2)15/h3-5,10,16H,6H2,1-2H3
InChIKeyBPNKVSKNJKREON-UHFFFAOYSA-N
MW283.24 g/mol
LogP0.85
Rot. Bonds5

About [2-acetyloxy-4-(1-hydroxy-2-nitroethyl)phenyl] acetate

[2-acetyloxy-4-(1-hydroxy-2-nitroethyl)phenyl] acetate (PubChem CID 22987256) has the molecular formula C12H13NO7 and a molecular weight of 283.24 g/mol. Its IUPAC name is [2-acetyloxy-4-(1-hydroxy-2-nitroethyl)phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-(1-hydroxy-2-nitroethyl)phenyl] acetate
PubChem CID22987256
Molecular FormulaC12H13NO7
Molecular Weight283.24 g/mol
Exact Mass283.07
IUPAC Name[2-acetyloxy-4-(1-hydroxy-2-nitroethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(O)C[N+](=O)[O-])cc1OC(C)=O
InChIInChI=1S/C12H13NO7/c1-7(14)19-11-4-3-9(10(16)6-13(17)18)5-12(11)20-8(2)15/h3-5,10,16H,6H2,1-2H3
InChIKeyBPNKVSKNJKREON-UHFFFAOYSA-N
XLogP0.85
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
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

4-(1-hydroxy-2-nitroethyl)-2-methoxyphenol
CID 15664685
4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol
CID 125478483
(1R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-nitroethanol
CID 15313691
[2-acetyloxy-4-[cyano(hydroxy)methyl]phenyl] acetate
CID 154122204
1-(4-methylphenyl)-2-nitroethanol
CID 11480820
[2-acetyloxy-4-(1-amino-1-oxobutan-2-yl)phenyl] acetate
CID 139641545
[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] acetate
CID 118508669
2-bromo-2-(3,4-diacetyloxyphenyl)acetic acid
CID 14050771
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
[4-[(1R)-2-[acetyl(methyl)amino]-1-acetyloxyethyl]-2-acetyloxyphenyl] acetate
CID 166690540
1-(4-iodophenyl)-2-nitroethanol
CID 101345465
1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-nitroethanol
CID 22987273

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-(1-hydroxy-2-nitroethyl)phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-(1-hydroxy-2-nitroethyl)phenyl] acetate (CID 22987256) is [2-acetyloxy-4-(1-hydroxy-2-nitroethyl)phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-(1-hydroxy-2-nitroethyl)phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-(1-hydroxy-2-nitroethyl)phenyl] acetate is CC(=O)Oc1ccc(C(O)C[N+](=O)[O-])cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-(1-hydroxy-2-nitroethyl)phenyl] acetate?
The InChIKey is BPNKVSKNJKREON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO7/c1-7(14)19-11-4-3-9(10(16)6-13(17)18)5-12(11)20-8(2)15/h3-5,10,16H,6H2,1-2H3.
What are the key properties of [2-acetyloxy-4-(1-hydroxy-2-nitroethyl)phenyl] acetate?
[2-acetyloxy-4-(1-hydroxy-2-nitroethyl)phenyl] acetate has a molecular weight of 283.24 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-(1-hydroxy-2-nitroethyl)phenyl] acetate is sourced from PubChem (CID 22987256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).