methyl (E)-3-(3-phenyl-2H-azirin-2-yl)prop-2-enoate

C12H11NO2 — CID 10899664

IUPACmethyl (E)-3-(3-phenyl-2H-azirin-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1N=C1c1ccccc1
InChIInChI=1S/C12H11NO2/c1-15-11(14)8-7-10-12(13-10)9-5-3-2-4-6-9/h2-8,10H,1H3/b8-7+
InChIKeyCQHJJCDHJPPNPH-BQYQJAHWSA-N
MW201.22 g/mol
LogP1.59
Rot. Bonds3

About methyl (E)-3-(3-phenyl-2H-azirin-2-yl)prop-2-enoate

methyl (E)-3-(3-phenyl-2H-azirin-2-yl)prop-2-enoate (PubChem CID 10899664) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl (E)-3-(3-phenyl-2H-azirin-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-phenyl-2H-azirin-2-yl)prop-2-enoate
PubChem CID10899664
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Namemethyl (E)-3-(3-phenyl-2H-azirin-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1N=C1c1ccccc1
InChIInChI=1S/C12H11NO2/c1-15-11(14)8-7-10-12(13-10)9-5-3-2-4-6-9/h2-8,10H,1H3/b8-7+
InChIKeyCQHJJCDHJPPNPH-BQYQJAHWSA-N
XLogP1.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-phenyl-2H-azirin-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3-phenyl-2H-azirin-2-yl)prop-2-enoate (CID 10899664) is methyl (E)-3-(3-phenyl-2H-azirin-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-phenyl-2H-azirin-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-phenyl-2H-azirin-2-yl)prop-2-enoate is COC(=O)/C=C/C1N=C1c1ccccc1.
What is the InChIKey of methyl (E)-3-(3-phenyl-2H-azirin-2-yl)prop-2-enoate?
The InChIKey is CQHJJCDHJPPNPH-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H11NO2/c1-15-11(14)8-7-10-12(13-10)9-5-3-2-4-6-9/h2-8,10H,1H3/b8-7+.
What are the key properties of methyl (E)-3-(3-phenyl-2H-azirin-2-yl)prop-2-enoate?
methyl (E)-3-(3-phenyl-2H-azirin-2-yl)prop-2-enoate has a molecular weight of 201.22 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-phenyl-2H-azirin-2-yl)prop-2-enoate is sourced from PubChem (CID 10899664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).