2-[(2S)-aziridin-2-yl]-6-methoxy-4-methylphenol

C10H13NO2 — CID 55262437

IUPAC2-[(2S)-aziridin-2-yl]-6-methoxy-4-methylphenol
SMILESCOc1cc(C)cc([C@H]2CN2)c1O
InChIInChI=1S/C10H13NO2/c1-6-3-7(8-5-11-8)10(12)9(4-6)13-2/h3-4,8,11-12H,5H2,1-2H3/t8-/m1/s1
InChIKeySIEJSNVFSMSJOY-MRVPVSSYSA-N
MW179.22 g/mol
LogP1.35
Rot. Bonds2

About 2-[(2S)-aziridin-2-yl]-6-methoxy-4-methylphenol

2-[(2S)-aziridin-2-yl]-6-methoxy-4-methylphenol (PubChem CID 55262437) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-[(2S)-aziridin-2-yl]-6-methoxy-4-methylphenol.

Molecular Properties

Compound Name2-[(2S)-aziridin-2-yl]-6-methoxy-4-methylphenol
PubChem CID55262437
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2-[(2S)-aziridin-2-yl]-6-methoxy-4-methylphenol
SMILESCOc1cc(C)cc([C@H]2CN2)c1O
InChIInChI=1S/C10H13NO2/c1-6-3-7(8-5-11-8)10(12)9(4-6)13-2/h3-4,8,11-12H,5H2,1-2H3/t8-/m1/s1
InChIKeySIEJSNVFSMSJOY-MRVPVSSYSA-N
XLogP1.35
TPSA51.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-aziridin-2-yl]-6-methoxy-4-methylphenol?
The IUPAC name of 2-[(2S)-aziridin-2-yl]-6-methoxy-4-methylphenol (CID 55262437) is 2-[(2S)-aziridin-2-yl]-6-methoxy-4-methylphenol.
What is the SMILES notation for 2-[(2S)-aziridin-2-yl]-6-methoxy-4-methylphenol?
The canonical SMILES for 2-[(2S)-aziridin-2-yl]-6-methoxy-4-methylphenol is COc1cc(C)cc([C@H]2CN2)c1O.
What is the InChIKey of 2-[(2S)-aziridin-2-yl]-6-methoxy-4-methylphenol?
The InChIKey is SIEJSNVFSMSJOY-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-6-3-7(8-5-11-8)10(12)9(4-6)13-2/h3-4,8,11-12H,5H2,1-2H3/t8-/m1/s1.
What are the key properties of 2-[(2S)-aziridin-2-yl]-6-methoxy-4-methylphenol?
2-[(2S)-aziridin-2-yl]-6-methoxy-4-methylphenol has a molecular weight of 179.22 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-aziridin-2-yl]-6-methoxy-4-methylphenol is sourced from PubChem (CID 55262437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).