methyl (Z)-2-azido-3-(2-propan-2-ylphenyl)prop-2-enoate

C13H15N3O2 — CID 155259038

IUPACmethyl (Z)-2-azido-3-(2-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)C1=CC=CC=C1/C=C(/C(=O)OC)\N=[N+]=[N-]
InChIInChI=1S/C13H15N3O2/c1-9(2)11-7-5-4-6-10(11)8-12(15-16-14)13(17)18-3/h4-9H,1-3H3/b12-8-
InChIKeyKECXXPKSNNEQFJ-WQLSENKSSA-N
MW245.28 g/mol
LogP4.50
Rot. Bonds5

About methyl (Z)-2-azido-3-(2-propan-2-ylphenyl)prop-2-enoate

methyl (Z)-2-azido-3-(2-propan-2-ylphenyl)prop-2-enoate (PubChem CID 155259038) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl (Z)-2-azido-3-(2-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-azido-3-(2-propan-2-ylphenyl)prop-2-enoate
PubChem CID155259038
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Namemethyl (Z)-2-azido-3-(2-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)C1=CC=CC=C1/C=C(/C(=O)OC)\N=[N+]=[N-]
InChIInChI=1S/C13H15N3O2/c1-9(2)11-7-5-4-6-10(11)8-12(15-16-14)13(17)18-3/h4-9H,1-3H3/b12-8-
InChIKeyKECXXPKSNNEQFJ-WQLSENKSSA-N
XLogP4.50
TPSA40.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity370

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-azido-3-(2-propan-2-ylphenyl)prop-2-enoate (CID 155259038) is methyl (Z)-2-azido-3-(2-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-azido-3-(2-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-azido-3-(2-propan-2-ylphenyl)prop-2-enoate is CC(C)C1=CC=CC=C1/C=C(/C(=O)OC)\N=[N+]=[N-].
What is the InChIKey of methyl (Z)-2-azido-3-(2-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is KECXXPKSNNEQFJ-WQLSENKSSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9(2)11-7-5-4-6-10(11)8-12(15-16-14)13(17)18-3/h4-9H,1-3H3/b12-8-.
What are the key properties of methyl (Z)-2-azido-3-(2-propan-2-ylphenyl)prop-2-enoate?
methyl (Z)-2-azido-3-(2-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 245.28 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-azido-3-(2-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 155259038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).