2,6-dichloro-4-[[(2S)-oxiran-2-yl]methoxy]aniline

C9H9Cl2NO2 — CID 58618737

IUPAC2,6-dichloro-4-[[(2S)-oxiran-2-yl]methoxy]aniline
SMILESNc1c(Cl)cc(OC[C@@H]2CO2)cc1Cl
InChIInChI=1S/C9H9Cl2NO2/c10-7-1-5(2-8(11)9(7)12)13-3-6-4-14-6/h1-2,6H,3-4,12H2/t6-/m1/s1
InChIKeyJYYRHRXSKJVAMQ-ZCFIWIBFSA-N
MW234.08 g/mol
LogP2.35
Rot. Bonds3

About 2,6-dichloro-4-[[(2S)-oxiran-2-yl]methoxy]aniline

2,6-dichloro-4-[[(2S)-oxiran-2-yl]methoxy]aniline (PubChem CID 58618737) has the molecular formula C9H9Cl2NO2 and a molecular weight of 234.08 g/mol. Its IUPAC name is 2,6-dichloro-4-[[(2S)-oxiran-2-yl]methoxy]aniline.

Molecular Properties

Compound Name2,6-dichloro-4-[[(2S)-oxiran-2-yl]methoxy]aniline
PubChem CID58618737
Molecular FormulaC9H9Cl2NO2
Molecular Weight234.08 g/mol
Exact Mass233.00
IUPAC Name2,6-dichloro-4-[[(2S)-oxiran-2-yl]methoxy]aniline
SMILESNc1c(Cl)cc(OC[C@@H]2CO2)cc1Cl
InChIInChI=1S/C9H9Cl2NO2/c10-7-1-5(2-8(11)9(7)12)13-3-6-4-14-6/h1-2,6H,3-4,12H2/t6-/m1/s1
InChIKeyJYYRHRXSKJVAMQ-ZCFIWIBFSA-N
XLogP2.35
TPSA47.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.08
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chloro-3,5-dimethylphenoxy)methyl]oxirane
CID 43175697
(2S)-2-[(3-chloro-4-methylphenoxy)methyl]oxirane
CID 40802006
2-chloro-4-(oxiran-2-ylmethoxy)benzonitrile
CID 87485257
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[(3,5-dibromophenoxy)methyl]oxirane
CID 101286971
2,6-dichloro-4-(oxiran-2-yl)aniline
CID 15067146
2-chloro-4-methoxy-5-(oxiran-2-ylmethoxy)aniline
CID 89105920
2-amino-5-(oxiran-2-ylmethoxy)phenol
CID 142227282
4-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethyl)aniline
CID 87864519
2-[(4,5-dichloro-2-methoxyphenoxy)methyl]oxirane
CID 58044663
2-chloro-5-(oxiran-2-ylmethoxy)pyridine
CID 87132450
N-(4-amino-3,5-dichlorophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 51193239

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[[(2S)-oxiran-2-yl]methoxy]aniline?
The IUPAC name of 2,6-dichloro-4-[[(2S)-oxiran-2-yl]methoxy]aniline (CID 58618737) is 2,6-dichloro-4-[[(2S)-oxiran-2-yl]methoxy]aniline.
What is the SMILES notation for 2,6-dichloro-4-[[(2S)-oxiran-2-yl]methoxy]aniline?
The canonical SMILES for 2,6-dichloro-4-[[(2S)-oxiran-2-yl]methoxy]aniline is Nc1c(Cl)cc(OC[C@@H]2CO2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-[[(2S)-oxiran-2-yl]methoxy]aniline?
The InChIKey is JYYRHRXSKJVAMQ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H9Cl2NO2/c10-7-1-5(2-8(11)9(7)12)13-3-6-4-14-6/h1-2,6H,3-4,12H2/t6-/m1/s1.
What are the key properties of 2,6-dichloro-4-[[(2S)-oxiran-2-yl]methoxy]aniline?
2,6-dichloro-4-[[(2S)-oxiran-2-yl]methoxy]aniline has a molecular weight of 234.08 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[[(2S)-oxiran-2-yl]methoxy]aniline is sourced from PubChem (CID 58618737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).