methyl 2-(4-chlorophenyl)-2H-azirine-3-carboxylate

C10H8ClNO2 — CID 11229566

IUPACmethyl 2-(4-chlorophenyl)-2H-azirine-3-carboxylate
SMILESCOC(=O)C1=NC1c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClNO2/c1-14-10(13)9-8(12-9)6-2-4-7(11)5-3-6/h2-5,8H,1H3
InChIKeyLUOOASGPNNFIKW-UHFFFAOYSA-N
MW209.63 g/mol
LogP2.01
Rot. Bonds2

About methyl 2-(4-chlorophenyl)-2H-azirine-3-carboxylate

methyl 2-(4-chlorophenyl)-2H-azirine-3-carboxylate (PubChem CID 11229566) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2H-azirine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2H-azirine-3-carboxylate
PubChem CID11229566
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Namemethyl 2-(4-chlorophenyl)-2H-azirine-3-carboxylate
SMILESCOC(=O)C1=NC1c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClNO2/c1-14-10(13)9-8(12-9)6-2-4-7(11)5-3-6/h2-5,8H,1H3
InChIKeyLUOOASGPNNFIKW-UHFFFAOYSA-N
XLogP2.01
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2H-azirine-3-carboxylate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2H-azirine-3-carboxylate (CID 11229566) is methyl 2-(4-chlorophenyl)-2H-azirine-3-carboxylate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2H-azirine-3-carboxylate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2H-azirine-3-carboxylate is COC(=O)C1=NC1c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2H-azirine-3-carboxylate?
The InChIKey is LUOOASGPNNFIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c1-14-10(13)9-8(12-9)6-2-4-7(11)5-3-6/h2-5,8H,1H3.
What are the key properties of methyl 2-(4-chlorophenyl)-2H-azirine-3-carboxylate?
methyl 2-(4-chlorophenyl)-2H-azirine-3-carboxylate has a molecular weight of 209.63 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2H-azirine-3-carboxylate is sourced from PubChem (CID 11229566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).