methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-nitrobenzoate

C13H15NO8 — CID 171867059

IUPACmethyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-nitrobenzoate
SMILESCCOC(=O)C(O)C(O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO8/c1-3-22-13(18)11(16)10(15)7-4-8(12(17)21-2)6-9(5-7)14(19)20/h4-6,10-11,15-16H,3H2,1-2H3
InChIKeyZNRKOANUZQHJDU-UHFFFAOYSA-N
MW313.26 g/mol
LogP0.34
Rot. Bonds6

About methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-nitrobenzoate

methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-nitrobenzoate (PubChem CID 171867059) has the molecular formula C13H15NO8 and a molecular weight of 313.26 g/mol. Its IUPAC name is methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-nitrobenzoate
PubChem CID171867059
Molecular FormulaC13H15NO8
Molecular Weight313.26 g/mol
Exact Mass313.08
IUPAC Namemethyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-nitrobenzoate
SMILESCCOC(=O)C(O)C(O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO8/c1-3-22-13(18)11(16)10(15)7-4-8(12(17)21-2)6-9(5-7)14(19)20/h4-6,10-11,15-16H,3H2,1-2H3
InChIKeyZNRKOANUZQHJDU-UHFFFAOYSA-N
XLogP0.34
TPSA136.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-5-nitrobenzoate
CID 171865014
ethyl 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate
CID 171867002
methyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170828978
methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-fluorobenzoate
CID 171866654
methyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate
CID 171873261
methyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171894761
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171884010
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171866491
ethyl 3-nitro-5-propanoylbenzoate
CID 134644321
methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate
CID 171889386

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-nitrobenzoate?
The IUPAC name of methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-nitrobenzoate (CID 171867059) is methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-nitrobenzoate?
The canonical SMILES for methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-nitrobenzoate is CCOC(=O)C(O)C(O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-nitrobenzoate?
The InChIKey is ZNRKOANUZQHJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO8/c1-3-22-13(18)11(16)10(15)7-4-8(12(17)21-2)6-9(5-7)14(19)20/h4-6,10-11,15-16H,3H2,1-2H3.
What are the key properties of methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-nitrobenzoate?
methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-nitrobenzoate has a molecular weight of 313.26 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-nitrobenzoate is sourced from PubChem (CID 171867059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).