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

C11H12N4O6 — CID 170826983

IUPACmethyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1C(O)C(O)CN=[N+]=[N-]
InChIInChI=1S/C11H12N4O6/c1-21-11(18)8-4-6(15(19)20)2-3-7(8)10(17)9(16)5-13-14-12/h2-4,9-10,16-17H,5H2,1H3
InChIKeyIYJYKGKFPHIARO-UHFFFAOYSA-N
MW296.24 g/mol
LogP1.09
Rot. Bonds6

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

methyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate (PubChem CID 170826983) has the molecular formula C11H12N4O6 and a molecular weight of 296.24 g/mol. Its IUPAC name is methyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate
PubChem CID170826983
Molecular FormulaC11H12N4O6
Molecular Weight296.24 g/mol
Exact Mass296.08
IUPAC Namemethyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1C(O)C(O)CN=[N+]=[N-]
InChIInChI=1S/C11H12N4O6/c1-21-11(18)8-4-6(15(19)20)2-3-7(8)10(17)9(16)5-13-14-12/h2-4,9-10,16-17H,5H2,1H3
InChIKeyIYJYKGKFPHIARO-UHFFFAOYSA-N
XLogP1.09
TPSA158.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

methyl 3-(3-azido-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate
CID 170827028
methyl 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-nitrobenzoate
CID 170820838
methyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171882219
methyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171884011
methyl 5-(3-azido-1,2-dihydroxypropyl)-2-methyl-3-nitrobenzoate
CID 170827027
methyl 2-(3-azidoprop-1-enyl)-5-nitrobenzoate
CID 169462624
methyl 4-(3-azido-1,2-dihydroxypropyl)-3-methoxybenzoate
CID 170826908
methyl 4-amino-3-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826697
methyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826701
methyl 2-(diacetyloxymethyl)-5-nitrobenzoate
CID 59655994
3-azido-1-(2-chloro-5-nitro-3-pyridinyl)propane-1,2-diol
CID 170826393
methyl 2-ethyl-5-nitrobenzoate
CID 54220219

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate?
The IUPAC name of methyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate (CID 170826983) is methyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate?
The canonical SMILES for methyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1C(O)C(O)CN=[N+]=[N-].
What is the InChIKey of methyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate?
The InChIKey is IYJYKGKFPHIARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O6/c1-21-11(18)8-4-6(15(19)20)2-3-7(8)10(17)9(16)5-13-14-12/h2-4,9-10,16-17H,5H2,1H3.
What are the key properties of methyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate?
methyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate has a molecular weight of 296.24 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate is sourced from PubChem (CID 170826983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).