diethyl 5-azidobenzene-1,3-dicarboxylate

C12H13N3O4 — CID 21327938

IUPACdiethyl 5-azidobenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(N=[N+]=[N-])cc(C(=O)OCC)c1
InChIInChI=1S/C12H13N3O4/c1-3-18-11(16)8-5-9(12(17)19-4-2)7-10(6-8)14-15-13/h5-7H,3-4H2,1-2H3
InChIKeyJBVXRBYTLJYUMI-UHFFFAOYSA-N
MW263.25 g/mol
LogP2.98
Rot. Bonds5

About diethyl 5-azidobenzene-1,3-dicarboxylate

diethyl 5-azidobenzene-1,3-dicarboxylate (PubChem CID 21327938) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is diethyl 5-azidobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-azidobenzene-1,3-dicarboxylate
PubChem CID21327938
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Namediethyl 5-azidobenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(N=[N+]=[N-])cc(C(=O)OCC)c1
InChIInChI=1S/C12H13N3O4/c1-3-18-11(16)8-5-9(12(17)19-4-2)7-10(6-8)14-15-13/h5-7H,3-4H2,1-2H3
InChIKeyJBVXRBYTLJYUMI-UHFFFAOYSA-N
XLogP2.98
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 52.98
H-Bond Donors ≤ 50
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

ethyl 3-azido-5-chlorobenzoate
CID 150920068
ethyl 4-azido-3-methylbenzoate
CID 122215980
ethyl 2-(4-azidophenoxy)pyridine-4-carboxylate
CID 169325893
ethyl 2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate
CID 135372444
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
ethyl 2-(3-azidophenoxy)pyridine-4-carboxylate
CID 169325853
pentyl 4-azidobenzoate
CID 141242648
diethyl 5-[[4-(hydroxymethyl)phenyl]diazenyl]benzene-1,3-dicarboxylate
CID 15528106
diethyl benzene-1,3-dicarboxylate
CID 12491
diethyl 5-(methylamino)benzene-1,3-dicarboxylate
CID 101449112
ethyl 5-azido-2,4-difluorobenzoate
CID 102479903
decyl 4-azidobenzoate
CID 141242646

Frequently Asked Questions

What is the IUPAC name of diethyl 5-azidobenzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-azidobenzene-1,3-dicarboxylate (CID 21327938) is diethyl 5-azidobenzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-azidobenzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-azidobenzene-1,3-dicarboxylate is CCOC(=O)c1cc(N=[N+]=[N-])cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-azidobenzene-1,3-dicarboxylate?
The InChIKey is JBVXRBYTLJYUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-3-18-11(16)8-5-9(12(17)19-4-2)7-10(6-8)14-15-13/h5-7H,3-4H2,1-2H3.
What are the key properties of diethyl 5-azidobenzene-1,3-dicarboxylate?
diethyl 5-azidobenzene-1,3-dicarboxylate has a molecular weight of 263.25 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-azidobenzene-1,3-dicarboxylate is sourced from PubChem (CID 21327938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).