methyl (Z)-2-azido-3-(2-chloro-3-fluorophenyl)prop-2-enoate

C10H7ClFN3O2 — CID 130420701

IUPACmethyl (Z)-2-azido-3-(2-chloro-3-fluorophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1cccc(F)c1Cl)N=[N+]=[N-]
InChIInChI=1S/C10H7ClFN3O2/c1-17-10(16)8(14-15-13)5-6-3-2-4-7(12)9(6)11/h2-5H,1H3/b8-5-
InChIKeyJUKWBSJSQKMAPO-YVMONPNESA-N
MW255.64 g/mol
LogP3.30
Rot. Bonds3

About methyl (Z)-2-azido-3-(2-chloro-3-fluorophenyl)prop-2-enoate

methyl (Z)-2-azido-3-(2-chloro-3-fluorophenyl)prop-2-enoate (PubChem CID 130420701) has the molecular formula C10H7ClFN3O2 and a molecular weight of 255.64 g/mol. Its IUPAC name is methyl (Z)-2-azido-3-(2-chloro-3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-azido-3-(2-chloro-3-fluorophenyl)prop-2-enoate
PubChem CID130420701
Molecular FormulaC10H7ClFN3O2
Molecular Weight255.64 g/mol
Exact Mass255.02
IUPAC Namemethyl (Z)-2-azido-3-(2-chloro-3-fluorophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1cccc(F)c1Cl)N=[N+]=[N-]
InChIInChI=1S/C10H7ClFN3O2/c1-17-10(16)8(14-15-13)5-6-3-2-4-7(12)9(6)11/h2-5H,1H3/b8-5-
InChIKeyJUKWBSJSQKMAPO-YVMONPNESA-N
XLogP3.30
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.64
LogP ≤ 53.30
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 methyl (Z)-2-azido-3-(2-chloro-3-fluorophenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-azido-3-(2-chloro-3-fluorophenyl)prop-2-enoate (CID 130420701) is methyl (Z)-2-azido-3-(2-chloro-3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-azido-3-(2-chloro-3-fluorophenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-azido-3-(2-chloro-3-fluorophenyl)prop-2-enoate is COC(=O)/C(=C/c1cccc(F)c1Cl)N=[N+]=[N-].
What is the InChIKey of methyl (Z)-2-azido-3-(2-chloro-3-fluorophenyl)prop-2-enoate?
The InChIKey is JUKWBSJSQKMAPO-YVMONPNESA-N. The full InChI is InChI=1S/C10H7ClFN3O2/c1-17-10(16)8(14-15-13)5-6-3-2-4-7(12)9(6)11/h2-5H,1H3/b8-5-.
What are the key properties of methyl (Z)-2-azido-3-(2-chloro-3-fluorophenyl)prop-2-enoate?
methyl (Z)-2-azido-3-(2-chloro-3-fluorophenyl)prop-2-enoate has a molecular weight of 255.64 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-azido-3-(2-chloro-3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 130420701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).