methyl 2-phenyl-2H-azirine-3-carboxylate

C10H9NO2 — CID 13399256

IUPACmethyl 2-phenyl-2H-azirine-3-carboxylate
SMILESCOC(=O)C1=NC1c1ccccc1
InChIInChI=1S/C10H9NO2/c1-13-10(12)9-8(11-9)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyZWCDCJLEUFHDDZ-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.36
Rot. Bonds2

About methyl 2-phenyl-2H-azirine-3-carboxylate

methyl 2-phenyl-2H-azirine-3-carboxylate (PubChem CID 13399256) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is methyl 2-phenyl-2H-azirine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-phenyl-2H-azirine-3-carboxylate
PubChem CID13399256
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Namemethyl 2-phenyl-2H-azirine-3-carboxylate
SMILESCOC(=O)C1=NC1c1ccccc1
InChIInChI=1S/C10H9NO2/c1-13-10(12)9-8(11-9)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyZWCDCJLEUFHDDZ-UHFFFAOYSA-N
XLogP1.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Ethyl 3-amino-3-phenylpropanoate
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Methyl (S)-3-amino-3-phenylpropanoate
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Methyl 3-phenyl-3-amino-propionate hydrochloride
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methyl (3R)-3-amino-3-phenylpropanoate
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(R)-Ethyl 3-amino-3-phenylpropanoate
CID 915086
4-Benzyl-2-methyl-1,3-oxazol-5(4h)-one
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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-2H-azirine-3-carboxylate?
The IUPAC name of methyl 2-phenyl-2H-azirine-3-carboxylate (CID 13399256) is methyl 2-phenyl-2H-azirine-3-carboxylate.
What is the SMILES notation for methyl 2-phenyl-2H-azirine-3-carboxylate?
The canonical SMILES for methyl 2-phenyl-2H-azirine-3-carboxylate is COC(=O)C1=NC1c1ccccc1.
What is the InChIKey of methyl 2-phenyl-2H-azirine-3-carboxylate?
The InChIKey is ZWCDCJLEUFHDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-13-10(12)9-8(11-9)7-5-3-2-4-6-7/h2-6,8H,1H3.
What are the key properties of methyl 2-phenyl-2H-azirine-3-carboxylate?
methyl 2-phenyl-2H-azirine-3-carboxylate has a molecular weight of 175.19 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-2H-azirine-3-carboxylate is sourced from PubChem (CID 13399256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).