methyl 2-[2-(azidomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate

C12H12ClN3O4 — CID 56990582

IUPACmethyl 2-[2-(azidomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate
SMILESCOC=C(Oc1ccc(Cl)cc1CN=[N+]=[N-])C(=O)OC
InChIInChI=1S/C12H12ClN3O4/c1-18-7-11(12(17)19-2)20-10-4-3-9(13)5-8(10)6-15-16-14/h3-5,7H,6H2,1-2H3
InChIKeyIRSKOIRAOATSDB-UHFFFAOYSA-N
MW297.70 g/mol
LogP3.19
Rot. Bonds6

About methyl 2-[2-(azidomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate

methyl 2-[2-(azidomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate (PubChem CID 56990582) has the molecular formula C12H12ClN3O4 and a molecular weight of 297.70 g/mol. Its IUPAC name is methyl 2-[2-(azidomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-(azidomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate
PubChem CID56990582
Molecular FormulaC12H12ClN3O4
Molecular Weight297.70 g/mol
Exact Mass297.05
IUPAC Namemethyl 2-[2-(azidomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate
SMILESCOC=C(Oc1ccc(Cl)cc1CN=[N+]=[N-])C(=O)OC
InChIInChI=1S/C12H12ClN3O4/c1-18-7-11(12(17)19-2)20-10-4-3-9(13)5-8(10)6-15-16-14/h3-5,7H,6H2,1-2H3
InChIKeyIRSKOIRAOATSDB-UHFFFAOYSA-N
XLogP3.19
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(azidomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-(azidomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate (CID 56990582) is methyl 2-[2-(azidomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-(azidomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-(azidomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate is COC=C(Oc1ccc(Cl)cc1CN=[N+]=[N-])C(=O)OC.
What is the InChIKey of methyl 2-[2-(azidomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate?
The InChIKey is IRSKOIRAOATSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4/c1-18-7-11(12(17)19-2)20-10-4-3-9(13)5-8(10)6-15-16-14/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 2-[2-(azidomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate?
methyl 2-[2-(azidomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate has a molecular weight of 297.70 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(azidomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate is sourced from PubChem (CID 56990582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).