methyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate

C13H17N3O4 — CID 171880038

IUPACmethyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate
SMILESCOC(=O)c1cccc(C(O)C(O)CCN=[N+]=[N-])c1C
InChIInChI=1S/C13H17N3O4/c1-8-9(4-3-5-10(8)13(19)20-2)12(18)11(17)6-7-15-16-14/h3-5,11-12,17-18H,6-7H2,1-2H3
InChIKeyJAWJXMMOIJYTIX-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.88
Rot. Bonds6

About methyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate

methyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate (PubChem CID 171880038) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate
PubChem CID171880038
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Namemethyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate
SMILESCOC(=O)c1cccc(C(O)C(O)CCN=[N+]=[N-])c1C
InChIInChI=1S/C13H17N3O4/c1-8-9(4-3-5-10(8)13(19)20-2)12(18)11(17)6-7-15-16-14/h3-5,11-12,17-18H,6-7H2,1-2H3
InChIKeyJAWJXMMOIJYTIX-UHFFFAOYSA-N
XLogP1.88
TPSA115.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-azido-1-(2,3-dimethylphenyl)butane-1,2-diol
CID 171879020
4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol
CID 171879302
methyl 2-(4-azido-1,2-dihydroxybutyl)pyridine-4-carboxylate
CID 171879927
methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874404
methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-2-carboxylate
CID 171879918
methyl 5-(4-azido-1,2-dihydroxybutyl)-1H-indole-3-carboxylate
CID 171880450
methyl 6-(4-azido-1,2-dihydroxybutyl)-1H-indazole-4-carboxylate
CID 171880442
methyl 2-(4-azido-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylate
CID 171879551
methyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate
CID 171880034
4-azido-1-(2-fluoro-3-methyl-4-pyridinyl)butane-1,2-diol
CID 171880561
methyl 3-(3-azido-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate
CID 170827028
4-azido-1-(2-azidophenyl)butane-1,2-diol
CID 171879603

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate?
The IUPAC name of methyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate (CID 171880038) is methyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate.
What is the SMILES notation for methyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate?
The canonical SMILES for methyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate is COC(=O)c1cccc(C(O)C(O)CCN=[N+]=[N-])c1C.
What is the InChIKey of methyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate?
The InChIKey is JAWJXMMOIJYTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8-9(4-3-5-10(8)13(19)20-2)12(18)11(17)6-7-15-16-14/h3-5,11-12,17-18H,6-7H2,1-2H3.
What are the key properties of methyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate?
methyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate has a molecular weight of 279.30 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate is sourced from PubChem (CID 171880038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).