ethyl (Z)-2-azido-3-(4-methoxyphenyl)prop-2-enoate

C12H13N3O3 — CID 15445354

IUPACethyl (Z)-2-azido-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(OC)cc1)N=[N+]=[N-]
InChIInChI=1S/C12H13N3O3/c1-3-18-12(16)11(14-15-13)8-9-4-6-10(17-2)7-5-9/h4-8H,3H2,1-2H3/b11-8-
InChIKeyQNPBCWPVZRYHIM-FLIBITNWSA-N
MW247.25 g/mol
LogP2.91
Rot. Bonds5

About ethyl (Z)-2-azido-3-(4-methoxyphenyl)prop-2-enoate

ethyl (Z)-2-azido-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 15445354) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl (Z)-2-azido-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-azido-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID15445354
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Nameethyl (Z)-2-azido-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(OC)cc1)N=[N+]=[N-]
InChIInChI=1S/C12H13N3O3/c1-3-18-12(16)11(14-15-13)8-9-4-6-10(17-2)7-5-9/h4-8H,3H2,1-2H3/b11-8-
InChIKeyQNPBCWPVZRYHIM-FLIBITNWSA-N
XLogP2.91
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-azido-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-azido-3-(4-methoxyphenyl)prop-2-enoate (CID 15445354) is ethyl (Z)-2-azido-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-azido-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-azido-3-(4-methoxyphenyl)prop-2-enoate is CCOC(=O)/C(=C/c1ccc(OC)cc1)N=[N+]=[N-].
What is the InChIKey of ethyl (Z)-2-azido-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is QNPBCWPVZRYHIM-FLIBITNWSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-3-18-12(16)11(14-15-13)8-9-4-6-10(17-2)7-5-9/h4-8H,3H2,1-2H3/b11-8-.
What are the key properties of ethyl (Z)-2-azido-3-(4-methoxyphenyl)prop-2-enoate?
ethyl (Z)-2-azido-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 247.25 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-azido-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 15445354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).