ethyl 4-[(Z)-1-azidohept-2-en-2-yl]benzoate

C16H21N3O2 — CID 10660954

IUPACethyl 4-[(Z)-1-azidohept-2-en-2-yl]benzoate
SMILESCCCC/C=C(\CN=[N+]=[N-])c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C16H21N3O2/c1-3-5-6-7-15(12-18-19-17)13-8-10-14(11-9-13)16(20)21-4-2/h7-11H,3-6,12H2,1-2H3/b15-7+
InChIKeyOSDVXZBZRZCVRA-VIZOYTHASA-N
MW287.36 g/mol
LogP4.75
Rot. Bonds8

About ethyl 4-[(Z)-1-azidohept-2-en-2-yl]benzoate

ethyl 4-[(Z)-1-azidohept-2-en-2-yl]benzoate (PubChem CID 10660954) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 4-[(Z)-1-azidohept-2-en-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(Z)-1-azidohept-2-en-2-yl]benzoate
PubChem CID10660954
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nameethyl 4-[(Z)-1-azidohept-2-en-2-yl]benzoate
SMILESCCCC/C=C(\CN=[N+]=[N-])c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C16H21N3O2/c1-3-5-6-7-15(12-18-19-17)13-8-10-14(11-9-13)16(20)21-4-2/h7-11H,3-6,12H2,1-2H3/b15-7+
InChIKeyOSDVXZBZRZCVRA-VIZOYTHASA-N
XLogP4.75
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[(E)-dec-5-en-5-yl]benzoate
CID 102307363
ethyl (Z)-4-azido-3-(4-methoxyphenyl)but-2-enoate
CID 102183878
butane;ethyl 4-aminobenzoate
CID 67389405
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337
pentyl 4-azidobenzoate
CID 141242648
ethyl 6-(azidomethyl)pyridine-3-carboxylate
CID 118667100
diethyl 5-azidobenzene-1,3-dicarboxylate
CID 21327938
decyl 4-azidobenzoate
CID 141242646
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-[(3-azido-2-oxopropyl)-(4-methylphenyl)sulfonylamino]benzoate
CID 5035228

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(Z)-1-azidohept-2-en-2-yl]benzoate?
The IUPAC name of ethyl 4-[(Z)-1-azidohept-2-en-2-yl]benzoate (CID 10660954) is ethyl 4-[(Z)-1-azidohept-2-en-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[(Z)-1-azidohept-2-en-2-yl]benzoate?
The canonical SMILES for ethyl 4-[(Z)-1-azidohept-2-en-2-yl]benzoate is CCCC/C=C(\CN=[N+]=[N-])c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[(Z)-1-azidohept-2-en-2-yl]benzoate?
The InChIKey is OSDVXZBZRZCVRA-VIZOYTHASA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-5-6-7-15(12-18-19-17)13-8-10-14(11-9-13)16(20)21-4-2/h7-11H,3-6,12H2,1-2H3/b15-7+.
What are the key properties of ethyl 4-[(Z)-1-azidohept-2-en-2-yl]benzoate?
ethyl 4-[(Z)-1-azidohept-2-en-2-yl]benzoate has a molecular weight of 287.36 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(Z)-1-azidohept-2-en-2-yl]benzoate is sourced from PubChem (CID 10660954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).