ethyl (Z)-2-azido-3-phenylprop-2-enoate

C11H11N3O2 — CID 12541066

IUPACethyl (Z)-2-azido-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C11H11N3O2/c1-2-16-11(15)10(13-14-12)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-
InChIKeyYKMYSYKQMDHFRL-NTMALXAHSA-N
MW217.23 g/mol
LogP2.90
Rot. Bonds4

About ethyl (Z)-2-azido-3-phenylprop-2-enoate

ethyl (Z)-2-azido-3-phenylprop-2-enoate (PubChem CID 12541066) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is ethyl (Z)-2-azido-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-azido-3-phenylprop-2-enoate
PubChem CID12541066
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Nameethyl (Z)-2-azido-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C11H11N3O2/c1-2-16-11(15)10(13-14-12)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-
InChIKeyYKMYSYKQMDHFRL-NTMALXAHSA-N
XLogP2.90
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 52.90
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-Benzylidene-2-methyloxazol-5(4H)-one
CID 1551279
2-Methyl-4-(phenylmethylene)oxazol-5(4H)-one
CID 1551278
(Z)-2-amino-3-phenylpropenoic acid methyl ester
CID 10773647
(Z)-2-Methyl-4-(4-methylbenzylidene)oxazol-5(4H)-one
CID 1550070
(4Z)-4-[(4-fluorophenyl)methylene]-2-methyl-oxazol-5-one
CID 2306688
4-Benzylidene-5-oxazolone
CID 272739
Methyl 2-azido-3-(4-fluorophenyl)prop-2-enoate
CID 53235647
methyl (Z)-2-azido-3-phenylprop-2-enoate
CID 5386164
(4Z)-4-[(3-fluorophenyl)methylene]-2-methyl-oxazol-5-one
CID 5388462
4-benzylidene-2-methyl-4H-oxazol-5-one
CID 94946
4-((4-Fluorophenyl)methylene)-2-methyl-5(4H)-oxazolone
CID 367073
4-Cinnamylidene-2-methyl-1,3-oxazol-5-one
CID 334391

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-azido-3-phenylprop-2-enoate?
The IUPAC name of ethyl (Z)-2-azido-3-phenylprop-2-enoate (CID 12541066) is ethyl (Z)-2-azido-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-azido-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-azido-3-phenylprop-2-enoate is CCOC(=O)/C(=C/c1ccccc1)N=[N+]=[N-].
What is the InChIKey of ethyl (Z)-2-azido-3-phenylprop-2-enoate?
The InChIKey is YKMYSYKQMDHFRL-NTMALXAHSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-2-16-11(15)10(13-14-12)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-.
What are the key properties of ethyl (Z)-2-azido-3-phenylprop-2-enoate?
ethyl (Z)-2-azido-3-phenylprop-2-enoate has a molecular weight of 217.23 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-azido-3-phenylprop-2-enoate is sourced from PubChem (CID 12541066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).