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

C11H10ClN3O2 — CID 11334224

IUPACethyl (Z)-2-azido-3-(4-chlorophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(Cl)cc1)N=[N+]=[N-]
InChIInChI=1S/C11H10ClN3O2/c1-2-17-11(16)10(14-15-13)7-8-3-5-9(12)6-4-8/h3-7H,2H2,1H3/b10-7-
InChIKeySAKHIMAGLSUQLV-YFHOEESVSA-N
MW251.67 g/mol
LogP3.55
Rot. Bonds4

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

ethyl (Z)-2-azido-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 11334224) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is ethyl (Z)-2-azido-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-azido-3-(4-chlorophenyl)prop-2-enoate
PubChem CID11334224
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Nameethyl (Z)-2-azido-3-(4-chlorophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(Cl)cc1)N=[N+]=[N-]
InChIInChI=1S/C11H10ClN3O2/c1-2-17-11(16)10(14-15-13)7-8-3-5-9(12)6-4-8/h3-7H,2H2,1H3/b10-7-
InChIKeySAKHIMAGLSUQLV-YFHOEESVSA-N
XLogP3.55
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-azido-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-azido-3-(4-chlorophenyl)prop-2-enoate (CID 11334224) is ethyl (Z)-2-azido-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-azido-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-azido-3-(4-chlorophenyl)prop-2-enoate is CCOC(=O)/C(=C/c1ccc(Cl)cc1)N=[N+]=[N-].
What is the InChIKey of ethyl (Z)-2-azido-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is SAKHIMAGLSUQLV-YFHOEESVSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-2-17-11(16)10(14-15-13)7-8-3-5-9(12)6-4-8/h3-7H,2H2,1H3/b10-7-.
What are the key properties of ethyl (Z)-2-azido-3-(4-chlorophenyl)prop-2-enoate?
ethyl (Z)-2-azido-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 251.67 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-azido-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 11334224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).