2-[(4-prop-1-en-2-ylphenyl)methyl]-2H-azirine

C12H13N — CID 141270203

IUPAC2-[(4-prop-1-en-2-ylphenyl)methyl]-2H-azirine
SMILESC=C(C)c1ccc(CC2C=N2)cc1
InChIInChI=1S/C12H13N/c1-9(2)11-5-3-10(4-6-11)7-12-8-13-12/h3-6,8,12H,1,7H2,2H3
InChIKeyWIECHTLDBBBGGY-UHFFFAOYSA-N
MW171.24 g/mol
LogP2.72
Rot. Bonds3

About 2-[(4-prop-1-en-2-ylphenyl)methyl]-2H-azirine

2-[(4-prop-1-en-2-ylphenyl)methyl]-2H-azirine (PubChem CID 141270203) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-[(4-prop-1-en-2-ylphenyl)methyl]-2H-azirine.

Molecular Properties

Compound Name2-[(4-prop-1-en-2-ylphenyl)methyl]-2H-azirine
PubChem CID141270203
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name2-[(4-prop-1-en-2-ylphenyl)methyl]-2H-azirine
SMILESC=C(C)c1ccc(CC2C=N2)cc1
InChIInChI=1S/C12H13N/c1-9(2)11-5-3-10(4-6-11)7-12-8-13-12/h3-6,8,12H,1,7H2,2H3
InChIKeyWIECHTLDBBBGGY-UHFFFAOYSA-N
XLogP2.72
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-prop-1-en-2-ylphenyl)methyl]-2H-azirine?
The IUPAC name of 2-[(4-prop-1-en-2-ylphenyl)methyl]-2H-azirine (CID 141270203) is 2-[(4-prop-1-en-2-ylphenyl)methyl]-2H-azirine.
What is the SMILES notation for 2-[(4-prop-1-en-2-ylphenyl)methyl]-2H-azirine?
The canonical SMILES for 2-[(4-prop-1-en-2-ylphenyl)methyl]-2H-azirine is C=C(C)c1ccc(CC2C=N2)cc1.
What is the InChIKey of 2-[(4-prop-1-en-2-ylphenyl)methyl]-2H-azirine?
The InChIKey is WIECHTLDBBBGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-9(2)11-5-3-10(4-6-11)7-12-8-13-12/h3-6,8,12H,1,7H2,2H3.
What are the key properties of 2-[(4-prop-1-en-2-ylphenyl)methyl]-2H-azirine?
2-[(4-prop-1-en-2-ylphenyl)methyl]-2H-azirine has a molecular weight of 171.24 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-prop-1-en-2-ylphenyl)methyl]-2H-azirine is sourced from PubChem (CID 141270203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).