6-[(2S)-aziridin-2-yl]-4-chloro-2,3-dimethylphenol

C10H12ClNO — CID 55263388

IUPAC6-[(2S)-aziridin-2-yl]-4-chloro-2,3-dimethylphenol
SMILESCc1c(Cl)cc([C@H]2CN2)c(O)c1C
InChIInChI=1S/C10H12ClNO/c1-5-6(2)10(13)7(3-8(5)11)9-4-12-9/h3,9,12-13H,4H2,1-2H3/t9-/m1/s1
InChIKeyCWPGBTRLGVREAD-SECBINFHSA-N
MW197.66 g/mol
LogP2.31
Rot. Bonds1

About 6-[(2S)-aziridin-2-yl]-4-chloro-2,3-dimethylphenol

6-[(2S)-aziridin-2-yl]-4-chloro-2,3-dimethylphenol (PubChem CID 55263388) has the molecular formula C10H12ClNO and a molecular weight of 197.66 g/mol. Its IUPAC name is 6-[(2S)-aziridin-2-yl]-4-chloro-2,3-dimethylphenol.

Molecular Properties

Compound Name6-[(2S)-aziridin-2-yl]-4-chloro-2,3-dimethylphenol
PubChem CID55263388
Molecular FormulaC10H12ClNO
Molecular Weight197.66 g/mol
Exact Mass197.06
IUPAC Name6-[(2S)-aziridin-2-yl]-4-chloro-2,3-dimethylphenol
SMILESCc1c(Cl)cc([C@H]2CN2)c(O)c1C
InChIInChI=1S/C10H12ClNO/c1-5-6(2)10(13)7(3-8(5)11)9-4-12-9/h3,9,12-13H,4H2,1-2H3/t9-/m1/s1
InChIKeyCWPGBTRLGVREAD-SECBINFHSA-N
XLogP2.31
TPSA42.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 6-[(2S)-aziridin-2-yl]-4-chloro-2,3-dimethylphenol?
The IUPAC name of 6-[(2S)-aziridin-2-yl]-4-chloro-2,3-dimethylphenol (CID 55263388) is 6-[(2S)-aziridin-2-yl]-4-chloro-2,3-dimethylphenol.
What is the SMILES notation for 6-[(2S)-aziridin-2-yl]-4-chloro-2,3-dimethylphenol?
The canonical SMILES for 6-[(2S)-aziridin-2-yl]-4-chloro-2,3-dimethylphenol is Cc1c(Cl)cc([C@H]2CN2)c(O)c1C.
What is the InChIKey of 6-[(2S)-aziridin-2-yl]-4-chloro-2,3-dimethylphenol?
The InChIKey is CWPGBTRLGVREAD-SECBINFHSA-N. The full InChI is InChI=1S/C10H12ClNO/c1-5-6(2)10(13)7(3-8(5)11)9-4-12-9/h3,9,12-13H,4H2,1-2H3/t9-/m1/s1.
What are the key properties of 6-[(2S)-aziridin-2-yl]-4-chloro-2,3-dimethylphenol?
6-[(2S)-aziridin-2-yl]-4-chloro-2,3-dimethylphenol has a molecular weight of 197.66 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-aziridin-2-yl]-4-chloro-2,3-dimethylphenol is sourced from PubChem (CID 55263388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).