methyl 3-azidobicyclo[2.2.1]hept-5-ene-2-carboxylate

C9H11N3O2 — CID 130004645

IUPACmethyl 3-azidobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1C2C=CC(C2)C1N=[N+]=[N-]
InChIInChI=1S/C9H11N3O2/c1-14-9(13)7-5-2-3-6(4-5)8(7)11-12-10/h2-3,5-8H,4H2,1H3
InChIKeyWYCNTQPKPUJXMJ-UHFFFAOYSA-N
MW193.21 g/mol
LogP1.66
Rot. Bonds2

About methyl 3-azidobicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl 3-azidobicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 130004645) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is methyl 3-azidobicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-azidobicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID130004645
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Namemethyl 3-azidobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1C2C=CC(C2)C1N=[N+]=[N-]
InChIInChI=1S/C9H11N3O2/c1-14-9(13)7-5-2-3-6(4-5)8(7)11-12-10/h2-3,5-8H,4H2,1H3
InChIKeyWYCNTQPKPUJXMJ-UHFFFAOYSA-N
XLogP1.66
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
CID 159731557
(2R,3R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
methyl (1R,2S,3S,4S)-3-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102130412
methyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 131207370
(1R,2S,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11892964
methyl (1R,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99719050
methyl (1S,2R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99726549
methyl (1S,2R,3S,4R)-3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15699518
methyl (1R,3R,4S)-3-[3-[(1R,2S,4S)-3-methoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59062189
methyl (1R,2S,3S,4R)-3-(2-oxopropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 98561452

Frequently Asked Questions

What is the IUPAC name of methyl 3-azidobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl 3-azidobicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 130004645) is methyl 3-azidobicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl 3-azidobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl 3-azidobicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)C1C2C=CC(C2)C1N=[N+]=[N-].
What is the InChIKey of methyl 3-azidobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is WYCNTQPKPUJXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-14-9(13)7-5-2-3-6(4-5)8(7)11-12-10/h2-3,5-8H,4H2,1H3.
What are the key properties of methyl 3-azidobicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl 3-azidobicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 193.21 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-azidobicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 130004645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).