ethyl 3-(3-azido-1,2-dihydroxypropyl)benzoate

C12H15N3O4 — CID 170826580

IUPACethyl 3-(3-azido-1,2-dihydroxypropyl)benzoate
SMILESCCOC(=O)c1cccc(C(O)C(O)CN=[N+]=[N-])c1
InChIInChI=1S/C12H15N3O4/c1-2-19-12(18)9-5-3-4-8(6-9)11(17)10(16)7-14-15-13/h3-6,10-11,16-17H,2,7H2,1H3
InChIKeyXUCWBCUJKQKMFT-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.57
Rot. Bonds6

About ethyl 3-(3-azido-1,2-dihydroxypropyl)benzoate

ethyl 3-(3-azido-1,2-dihydroxypropyl)benzoate (PubChem CID 170826580) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is ethyl 3-(3-azido-1,2-dihydroxypropyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(3-azido-1,2-dihydroxypropyl)benzoate
PubChem CID170826580
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Nameethyl 3-(3-azido-1,2-dihydroxypropyl)benzoate
SMILESCCOC(=O)c1cccc(C(O)C(O)CN=[N+]=[N-])c1
InChIInChI=1S/C12H15N3O4/c1-2-19-12(18)9-5-3-4-8(6-9)11(17)10(16)7-14-15-13/h3-6,10-11,16-17H,2,7H2,1H3
InChIKeyXUCWBCUJKQKMFT-UHFFFAOYSA-N
XLogP1.57
TPSA115.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.57
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

methyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826701
[2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone
CID 170827062
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate
CID 171880385
1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol
CID 170825760
methyl 4-amino-3-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826697
ethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate
CID 171897396
ethyl 4-[3-(hydrazinecarbonyl)phenyl]-3,4-dihydroxybutanoate
CID 171897778
3-azido-1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propane-1,2-diol
CID 170826996
methyl 3-(1,2,3-trihydroxypropyl)benzoate
CID 170818132
3-azido-1-naphthalen-2-ylpropane-1,2-diol
CID 170826208
3-azido-1-(6-methoxynaphthalen-2-yl)propane-1,2-diol
CID 170826831

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-azido-1,2-dihydroxypropyl)benzoate?
The IUPAC name of ethyl 3-(3-azido-1,2-dihydroxypropyl)benzoate (CID 170826580) is ethyl 3-(3-azido-1,2-dihydroxypropyl)benzoate.
What is the SMILES notation for ethyl 3-(3-azido-1,2-dihydroxypropyl)benzoate?
The canonical SMILES for ethyl 3-(3-azido-1,2-dihydroxypropyl)benzoate is CCOC(=O)c1cccc(C(O)C(O)CN=[N+]=[N-])c1.
What is the InChIKey of ethyl 3-(3-azido-1,2-dihydroxypropyl)benzoate?
The InChIKey is XUCWBCUJKQKMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-2-19-12(18)9-5-3-4-8(6-9)11(17)10(16)7-14-15-13/h3-6,10-11,16-17H,2,7H2,1H3.
What are the key properties of ethyl 3-(3-azido-1,2-dihydroxypropyl)benzoate?
ethyl 3-(3-azido-1,2-dihydroxypropyl)benzoate has a molecular weight of 265.27 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-azido-1,2-dihydroxypropyl)benzoate is sourced from PubChem (CID 170826580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).