methyl (E)-2-(azidomethyl)-4-(2-chlorophenyl)but-2-enoate

C12H12ClN3O2 — CID 71598422

IUPACmethyl (E)-2-(azidomethyl)-4-(2-chlorophenyl)but-2-enoate
SMILESCOC(=O)/C(=C/Cc1ccccc1Cl)CN=[N+]=[N-]
InChIInChI=1S/C12H12ClN3O2/c1-18-12(17)10(8-15-16-14)7-6-9-4-2-3-5-11(9)13/h2-5,7H,6,8H2,1H3/b10-7+
InChIKeyGLDHKAAGIOWWLV-JXMROGBWSA-N
MW265.70 g/mol
LogP3.29
Rot. Bonds5

About methyl (E)-2-(azidomethyl)-4-(2-chlorophenyl)but-2-enoate

methyl (E)-2-(azidomethyl)-4-(2-chlorophenyl)but-2-enoate (PubChem CID 71598422) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is methyl (E)-2-(azidomethyl)-4-(2-chlorophenyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(azidomethyl)-4-(2-chlorophenyl)but-2-enoate
PubChem CID71598422
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Namemethyl (E)-2-(azidomethyl)-4-(2-chlorophenyl)but-2-enoate
SMILESCOC(=O)/C(=C/Cc1ccccc1Cl)CN=[N+]=[N-]
InChIInChI=1S/C12H12ClN3O2/c1-18-12(17)10(8-15-16-14)7-6-9-4-2-3-5-11(9)13/h2-5,7H,6,8H2,1H3/b10-7+
InChIKeyGLDHKAAGIOWWLV-JXMROGBWSA-N
XLogP3.29
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 53.29
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'}

Analyze methyl (E)-2-(azidomethyl)-4-(2-chlorophenyl)but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-2-(azidomethyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enoate
CID 129247605
methyl 4-[(2-chlorophenyl)methyl-methylamino]-2-ethylbut-2-enoate
CID 77101420
methyl (E)-4-[(2-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoate
CID 103288021
[(Z)-4-azidobut-2-enyl] 2-(2-chlorophenyl)acetate
CID 166069242
[(E)-4-azidobut-2-enyl] 2-(2-chlorophenyl)acetate
CID 166069239
methyl (Z)-2-azido-3-(2-chlorophenyl)prop-2-enoate
CID 71567268
methyl 1-[2-(azidomethyl)phenyl]cyclopropane-1-carboxylate
CID 175033611
methyl (Z)-6-(2-chlorophenyl)-2-hydroxy-4-oxohex-2-enoate
CID 59054684
methyl 2-(2-azidoethoxymethyl)benzoate
CID 170346138
2-azido-N-(2,3-dichlorophenyl)acetamide
CID 55136750
N-(3-azidopropyl)-2-chlorobenzamide
CID 61343976
2-(2-chlorophenyl)-N-methylethanimine
CID 143112738

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(azidomethyl)-4-(2-chlorophenyl)but-2-enoate?
The IUPAC name of methyl (E)-2-(azidomethyl)-4-(2-chlorophenyl)but-2-enoate (CID 71598422) is methyl (E)-2-(azidomethyl)-4-(2-chlorophenyl)but-2-enoate.
What is the SMILES notation for methyl (E)-2-(azidomethyl)-4-(2-chlorophenyl)but-2-enoate?
The canonical SMILES for methyl (E)-2-(azidomethyl)-4-(2-chlorophenyl)but-2-enoate is COC(=O)/C(=C/Cc1ccccc1Cl)CN=[N+]=[N-].
What is the InChIKey of methyl (E)-2-(azidomethyl)-4-(2-chlorophenyl)but-2-enoate?
The InChIKey is GLDHKAAGIOWWLV-JXMROGBWSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-18-12(17)10(8-15-16-14)7-6-9-4-2-3-5-11(9)13/h2-5,7H,6,8H2,1H3/b10-7+.
What are the key properties of methyl (E)-2-(azidomethyl)-4-(2-chlorophenyl)but-2-enoate?
methyl (E)-2-(azidomethyl)-4-(2-chlorophenyl)but-2-enoate has a molecular weight of 265.70 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(azidomethyl)-4-(2-chlorophenyl)but-2-enoate is sourced from PubChem (CID 71598422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).