methyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate

C12H15NO7 — CID 171873261

IUPACmethyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate
SMILESCOC(=O)c1cc(C(O)C(O)CCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15NO7/c1-20-12(17)8-4-7(5-9(6-8)13(18)19)11(16)10(15)2-3-14/h4-6,10-11,14-16H,2-3H2,1H3
InChIKeyMJWHUFPGVWTZMV-UHFFFAOYSA-N
MW285.25 g/mol
LogP0.16
Rot. Bonds6

About methyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate

methyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate (PubChem CID 171873261) has the molecular formula C12H15NO7 and a molecular weight of 285.25 g/mol. Its IUPAC name is methyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate
PubChem CID171873261
Molecular FormulaC12H15NO7
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Namemethyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate
SMILESCOC(=O)c1cc(C(O)C(O)CCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15NO7/c1-20-12(17)8-4-7(5-9(6-8)13(18)19)11(16)10(15)2-3-14/h4-6,10-11,14-16H,2-3H2,1H3
InChIKeyMJWHUFPGVWTZMV-UHFFFAOYSA-N
XLogP0.16
TPSA130.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 50.16
H-Bond Donors ≤ 53
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'}

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Related Compounds

methyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171894761
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171884010
methyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170828978
methyl 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-5-nitrobenzoate
CID 171865014
methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-nitrobenzoate
CID 171867059
methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate
CID 171889386
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
3-(3-acetamido-1,2-dihydroxypropyl)-5-nitrobenzamide
CID 170830962
3-(3-bromo-1,2-dihydroxypropyl)-5-nitrobenzamide
CID 171860886
1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 2429676
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-aminobenzoate
CID 171883730
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate?
The IUPAC name of methyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate (CID 171873261) is methyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate.
What is the SMILES notation for methyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate?
The canonical SMILES for methyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate is COC(=O)c1cc(C(O)C(O)CCO)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate?
The InChIKey is MJWHUFPGVWTZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO7/c1-20-12(17)8-4-7(5-9(6-8)13(18)19)11(16)10(15)2-3-14/h4-6,10-11,14-16H,2-3H2,1H3.
What are the key properties of methyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate?
methyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate has a molecular weight of 285.25 g/mol, XLogP of 0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate is sourced from PubChem (CID 171873261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).