methyl 2-azido-3-(2-ethoxyphenyl)prop-2-enoate

C12H13N3O3 — CID 86587267

IUPACmethyl 2-azido-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1C=C(N=[N+]=[N-])C(=O)OC
InChIInChI=1S/C12H13N3O3/c1-3-18-11-7-5-4-6-9(11)8-10(14-15-13)12(16)17-2/h4-8H,3H2,1-2H3
InChIKeyQJNZXRMFSWDUDS-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.91
Rot. Bonds5

About methyl 2-azido-3-(2-ethoxyphenyl)prop-2-enoate

methyl 2-azido-3-(2-ethoxyphenyl)prop-2-enoate (PubChem CID 86587267) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 2-azido-3-(2-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-azido-3-(2-ethoxyphenyl)prop-2-enoate
PubChem CID86587267
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Namemethyl 2-azido-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1C=C(N=[N+]=[N-])C(=O)OC
InChIInChI=1S/C12H13N3O3/c1-3-18-11-7-5-4-6-9(11)8-10(14-15-13)12(16)17-2/h4-8H,3H2,1-2H3
InChIKeyQJNZXRMFSWDUDS-UHFFFAOYSA-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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Related Compounds

methyl (Z)-2-azido-3-(2-propan-2-ylphenyl)prop-2-enoate
CID 155259038
methyl (Z)-2-azido-3-(2-chlorophenyl)prop-2-enoate
CID 71567268
ethyl (Z)-3-(2-acetylphenyl)-2-azidoprop-2-enoate
CID 134868996
methyl (E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoate
CID 1376034
methyl 2-benzamido-3-(2-ethoxyphenyl)prop-2-enoate
CID 2836669
methyl (E)-2-azido-3-(2-chloro-4-phenoxyphenyl)prop-2-enoate
CID 135358693
diethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate
CID 176898227
methyl N-[(Z)-(2-ethoxyphenyl)methylideneamino]carbamate
CID 5417453
methyl 2-azido-3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 162386444
methyl (2Z,4Z)-2-azido-4-chloro-5-phenylpenta-2,4-dienoate
CID 101450831
methyl 2-diazo-2-(2-ethoxyphenyl)acetate
CID 101119436
methyl (2E,4E)-2-azido-5-phenylpenta-2,4-dienoate
CID 6376749

Frequently Asked Questions

What is the IUPAC name of methyl 2-azido-3-(2-ethoxyphenyl)prop-2-enoate?
The IUPAC name of methyl 2-azido-3-(2-ethoxyphenyl)prop-2-enoate (CID 86587267) is methyl 2-azido-3-(2-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl 2-azido-3-(2-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl 2-azido-3-(2-ethoxyphenyl)prop-2-enoate is CCOc1ccccc1C=C(N=[N+]=[N-])C(=O)OC.
What is the InChIKey of methyl 2-azido-3-(2-ethoxyphenyl)prop-2-enoate?
The InChIKey is QJNZXRMFSWDUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-3-18-11-7-5-4-6-9(11)8-10(14-15-13)12(16)17-2/h4-8H,3H2,1-2H3.
What are the key properties of methyl 2-azido-3-(2-ethoxyphenyl)prop-2-enoate?
methyl 2-azido-3-(2-ethoxyphenyl)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 methyl 2-azido-3-(2-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 86587267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).