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

C12H13NO8 — CID 171865014

IUPACmethyl 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(O)C(O)C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13NO8/c1-20-11(16)7-3-6(4-8(5-7)13(18)19)9(14)10(15)12(17)21-2/h3-5,9-10,14-15H,1-2H3
InChIKeyZJNBIQGBVBUJFB-UHFFFAOYSA-N
MW299.24 g/mol
LogP-0.05
Rot. Bonds5

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

methyl 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-5-nitrobenzoate (PubChem CID 171865014) has the molecular formula C12H13NO8 and a molecular weight of 299.24 g/mol. Its IUPAC name is methyl 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-5-nitrobenzoate
PubChem CID171865014
Molecular FormulaC12H13NO8
Molecular Weight299.24 g/mol
Exact Mass299.06
IUPAC Namemethyl 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(O)C(O)C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13NO8/c1-20-11(16)7-3-6(4-8(5-7)13(18)19)9(14)10(15)12(17)21-2/h3-5,9-10,14-15H,1-2H3
InChIKeyZJNBIQGBVBUJFB-UHFFFAOYSA-N
XLogP-0.05
TPSA136.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 5-0.05
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-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-nitrobenzoate
CID 171867059
methyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170828978
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 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate
CID 171867002
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate
CID 171889386
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
CID 57465046
CID 57465046
methyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864446
1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 2429676

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-5-nitrobenzoate?
The IUPAC name of methyl 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-5-nitrobenzoate (CID 171865014) is methyl 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-5-nitrobenzoate?
The canonical SMILES for methyl 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-5-nitrobenzoate is COC(=O)c1cc(C(O)C(O)C(=O)OC)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-5-nitrobenzoate?
The InChIKey is ZJNBIQGBVBUJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO8/c1-20-11(16)7-3-6(4-8(5-7)13(18)19)9(14)10(15)12(17)21-2/h3-5,9-10,14-15H,1-2H3.
What are the key properties of methyl 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-5-nitrobenzoate?
methyl 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-5-nitrobenzoate has a molecular weight of 299.24 g/mol, XLogP of -0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-5-nitrobenzoate is sourced from PubChem (CID 171865014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).