methyl (E)-3-azido-2-(4-methylphenyl)prop-2-enoate

C11H11N3O2 — CID 177460454

IUPACmethyl (E)-3-azido-2-(4-methylphenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/N=[N+]=[N-])c1ccc(C)cc1
InChIInChI=1S/C11H11N3O2/c1-8-3-5-9(6-4-8)10(7-13-14-12)11(15)16-2/h3-7H,1-2H3/b10-7+
InChIKeyCBGWPAALRYIWDB-JXMROGBWSA-N
MW217.23 g/mol
LogP2.82
Rot. Bonds3

About methyl (E)-3-azido-2-(4-methylphenyl)prop-2-enoate

methyl (E)-3-azido-2-(4-methylphenyl)prop-2-enoate (PubChem CID 177460454) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is methyl (E)-3-azido-2-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-azido-2-(4-methylphenyl)prop-2-enoate
PubChem CID177460454
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Namemethyl (E)-3-azido-2-(4-methylphenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/N=[N+]=[N-])c1ccc(C)cc1
InChIInChI=1S/C11H11N3O2/c1-8-3-5-9(6-4-8)10(7-13-14-12)11(15)16-2/h3-7H,1-2H3/b10-7+
InChIKeyCBGWPAALRYIWDB-JXMROGBWSA-N
XLogP2.82
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 52.82
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

methyl 3-hydroxy-2-(4-methylphenyl)prop-2-enoate
CID 130130051
methyl (E)-3-methoxy-2-(4-methylphenyl)prop-2-enoate
CID 11074540
methyl 2-diazo-3-(4-methylphenyl)-3-oxopropanoate
CID 136999505
dimethyl (Z)-2,3-bis(4-methylbenzoyl)but-2-enedioate
CID 102211491
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl (Z)-2-(4-fluorophenyl)-3-hydroxyprop-2-enoate
CID 67828382
ethyl (E)-2-(4-methylphenyl)but-2-enoate
CID 88506230
methyl 3-(4-methylphenyl)-2-naphthalen-2-ylprop-2-enoate
CID 53449415
[(Z)-2-azido-1-(4-chlorophenyl)ethenyl] acetate
CID 14248617
ethyl 3-hydroxy-2-(4-methylphenyl)prop-2-enoate
CID 71440543
2-azido-1-(4-methylphenyl)propan-1-one
CID 11458162

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-azido-2-(4-methylphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-azido-2-(4-methylphenyl)prop-2-enoate (CID 177460454) is methyl (E)-3-azido-2-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-azido-2-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-azido-2-(4-methylphenyl)prop-2-enoate is COC(=O)/C(=C/N=[N+]=[N-])c1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-azido-2-(4-methylphenyl)prop-2-enoate?
The InChIKey is CBGWPAALRYIWDB-JXMROGBWSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-8-3-5-9(6-4-8)10(7-13-14-12)11(15)16-2/h3-7H,1-2H3/b10-7+.
What are the key properties of methyl (E)-3-azido-2-(4-methylphenyl)prop-2-enoate?
methyl (E)-3-azido-2-(4-methylphenyl)prop-2-enoate has a molecular weight of 217.23 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-azido-2-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 177460454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).