acetyl 3-acetyloxy-2-hydroxy-2-(2-nitrophenyl)propanoate

C13H13NO8 — CID 131720033

IUPACacetyl 3-acetyloxy-2-hydroxy-2-(2-nitrophenyl)propanoate
SMILESCC(=O)OCC(O)(C(=O)OC(C)=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H13NO8/c1-8(15)21-7-13(18,12(17)22-9(2)16)10-5-3-4-6-11(10)14(19)20/h3-6,18H,7H2,1-2H3
InChIKeyZRHMQHOSJWQJTQ-UHFFFAOYSA-N
MW311.25 g/mol
LogP0.44
Rot. Bonds5

About acetyl 3-acetyloxy-2-hydroxy-2-(2-nitrophenyl)propanoate

acetyl 3-acetyloxy-2-hydroxy-2-(2-nitrophenyl)propanoate (PubChem CID 131720033) has the molecular formula C13H13NO8 and a molecular weight of 311.25 g/mol. Its IUPAC name is acetyl 3-acetyloxy-2-hydroxy-2-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Nameacetyl 3-acetyloxy-2-hydroxy-2-(2-nitrophenyl)propanoate
PubChem CID131720033
Molecular FormulaC13H13NO8
Molecular Weight311.25 g/mol
Exact Mass311.06
IUPAC Nameacetyl 3-acetyloxy-2-hydroxy-2-(2-nitrophenyl)propanoate
SMILESCC(=O)OCC(O)(C(=O)OC(C)=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H13NO8/c1-8(15)21-7-13(18,12(17)22-9(2)16)10-5-3-4-6-11(10)14(19)20/h3-6,18H,7H2,1-2H3
InChIKeyZRHMQHOSJWQJTQ-UHFFFAOYSA-N
XLogP0.44
TPSA133.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-amino-2-(2-nitrophenyl)propan-2-ol
CID 56635721
methyl (2S)-2-amino-2-(2-nitrophenyl)propanoate
CID 175893615
ethyl 4-amino-2-methyl-2-(2-nitrophenyl)butanoate
CID 117049890
(2-nitrophenyl)methanetricarboxylic acid
CID 140983410
1-[bromo(dimethoxy)methyl]-2-nitrobenzene
CID 54203856
ditert-butyl (2S)-2-amino-2-(2-nitrophenyl)pentanedioate
CID 175893805
3-hydroxy-1-(4-hydroxyphenyl)-3-(2-nitrophenyl)butan-2-one
CID 174612882
1,1-difluoro-2-(2-nitrophenyl)propan-2-ol
CID 80605364
2-methyl-2-(2-nitrophenyl)butanedioic acid
CID 117050108
1-nitro-2-(2-nitropropan-2-yl)benzene
CID 87409221
acetyl acetate;nitrobenzene
CID 172833883
4-ethoxycarbonyl-4-(2-nitrophenyl)hept-6-enoic acid
CID 21020239

Frequently Asked Questions

What is the IUPAC name of acetyl 3-acetyloxy-2-hydroxy-2-(2-nitrophenyl)propanoate?
The IUPAC name of acetyl 3-acetyloxy-2-hydroxy-2-(2-nitrophenyl)propanoate (CID 131720033) is acetyl 3-acetyloxy-2-hydroxy-2-(2-nitrophenyl)propanoate.
What is the SMILES notation for acetyl 3-acetyloxy-2-hydroxy-2-(2-nitrophenyl)propanoate?
The canonical SMILES for acetyl 3-acetyloxy-2-hydroxy-2-(2-nitrophenyl)propanoate is CC(=O)OCC(O)(C(=O)OC(C)=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of acetyl 3-acetyloxy-2-hydroxy-2-(2-nitrophenyl)propanoate?
The InChIKey is ZRHMQHOSJWQJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO8/c1-8(15)21-7-13(18,12(17)22-9(2)16)10-5-3-4-6-11(10)14(19)20/h3-6,18H,7H2,1-2H3.
What are the key properties of acetyl 3-acetyloxy-2-hydroxy-2-(2-nitrophenyl)propanoate?
acetyl 3-acetyloxy-2-hydroxy-2-(2-nitrophenyl)propanoate has a molecular weight of 311.25 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 3-acetyloxy-2-hydroxy-2-(2-nitrophenyl)propanoate is sourced from PubChem (CID 131720033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).