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

C12H14N4O6 — CID 170827028

IUPACmethyl 3-(3-azido-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc(C(O)C(O)CN=[N+]=[N-])c1C
InChIInChI=1S/C12H14N4O6/c1-6-8(11(18)10(17)5-14-15-13)3-7(16(20)21)4-9(6)12(19)22-2/h3-4,10-11,17-18H,5H2,1-2H3
InChIKeyQBPHGZPEBKKGCT-UHFFFAOYSA-N
MW310.27 g/mol
LogP1.39
Rot. Bonds6

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

methyl 3-(3-azido-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate (PubChem CID 170827028) has the molecular formula C12H14N4O6 and a molecular weight of 310.27 g/mol. Its IUPAC name is methyl 3-(3-azido-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(3-azido-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate
PubChem CID170827028
Molecular FormulaC12H14N4O6
Molecular Weight310.27 g/mol
Exact Mass310.09
IUPAC Namemethyl 3-(3-azido-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc(C(O)C(O)CN=[N+]=[N-])c1C
InChIInChI=1S/C12H14N4O6/c1-6-8(11(18)10(17)5-14-15-13)3-7(16(20)21)4-9(6)12(19)22-2/h3-4,10-11,17-18H,5H2,1-2H3
InChIKeyQBPHGZPEBKKGCT-UHFFFAOYSA-N
XLogP1.39
TPSA158.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 51.39
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 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170826983
methyl 3-(3-chloro-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate
CID 171863040
methyl 5-(3-azido-1,2-dihydroxypropyl)-2-methyl-3-nitrobenzoate
CID 170827027
methyl 3-azido-2-methyl-5-nitrobenzoate
CID 150071951
3-azido-1-(5-fluoro-2-methyl-3-nitrophenyl)propane-1,2-diol
CID 170826691
3-azido-1-(2-chloro-5-nitro-3-pyridinyl)propane-1,2-diol
CID 170826393
methyl 4-amino-3-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826697
3-azido-1-(3-fluoro-5-nitrophenyl)propane-1,2-diol
CID 170826462
methyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate
CID 171880038
methyl 4-(3-azido-1,2-dihydroxypropyl)-3-methoxybenzoate
CID 170826908
methyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826701
methyl 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-nitrobenzoate
CID 170820838

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-azido-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate?
The IUPAC name of methyl 3-(3-azido-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate (CID 170827028) is methyl 3-(3-azido-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate.
What is the SMILES notation for methyl 3-(3-azido-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate?
The canonical SMILES for methyl 3-(3-azido-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])cc(C(O)C(O)CN=[N+]=[N-])c1C.
What is the InChIKey of methyl 3-(3-azido-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate?
The InChIKey is QBPHGZPEBKKGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O6/c1-6-8(11(18)10(17)5-14-15-13)3-7(16(20)21)4-9(6)12(19)22-2/h3-4,10-11,17-18H,5H2,1-2H3.
What are the key properties of methyl 3-(3-azido-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate?
methyl 3-(3-azido-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate has a molecular weight of 310.27 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-azido-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate is sourced from PubChem (CID 170827028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).