methyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate

C11H14N2O6 — CID 170828978

IUPACmethyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(O)C(O)CN)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O6/c1-19-11(16)7-2-6(10(15)9(14)5-12)3-8(4-7)13(17)18/h2-4,9-10,14-15H,5,12H2,1H3
InChIKeyZRFUNEOTTPKGGA-UHFFFAOYSA-N
MW270.24 g/mol
LogP-0.27
Rot. Bonds5

About methyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate

methyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate (PubChem CID 170828978) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is methyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate
PubChem CID170828978
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Namemethyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(O)C(O)CN)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O6/c1-19-11(16)7-2-6(10(15)9(14)5-12)3-8(4-7)13(17)18/h2-4,9-10,14-15H,5,12H2,1H3
InChIKeyZRFUNEOTTPKGGA-UHFFFAOYSA-N
XLogP-0.27
TPSA135.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.27
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-nitro-5-(1,2,4-trihydroxybutyl)benzoate
CID 171873261
methyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171894761
methyl 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-5-nitrobenzoate
CID 171865014
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171884010
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
3-(3-acetamido-1,2-dihydroxypropyl)-5-nitrobenzamide
CID 170830962
3-(3-bromo-1,2-dihydroxypropyl)-5-nitrobenzamide
CID 171860886
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 2429676
ethyl 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate
CID 171867002

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate?
The IUPAC name of methyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate (CID 170828978) is methyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate?
The canonical SMILES for methyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate is COC(=O)c1cc(C(O)C(O)CN)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate?
The InChIKey is ZRFUNEOTTPKGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6/c1-19-11(16)7-2-6(10(15)9(14)5-12)3-8(4-7)13(17)18/h2-4,9-10,14-15H,5,12H2,1H3.
What are the key properties of methyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate?
methyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate has a molecular weight of 270.24 g/mol, XLogP of -0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate is sourced from PubChem (CID 170828978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).