[(2S)-2-[(4-chloro-3-methoxyphenoxy)methyl]oxiran-2-yl] nitrite

C10H10ClNO5 — CID 87889517

IUPAC[(2S)-2-[(4-chloro-3-methoxyphenoxy)methyl]oxiran-2-yl] nitrite
SMILESCOc1cc(OC[C@@]2(ON=O)CO2)ccc1Cl
InChIInChI=1S/C10H10ClNO5/c1-14-9-4-7(2-3-8(9)11)15-5-10(6-16-10)17-12-13/h2-4H,5-6H2,1H3/t10-/m1/s1
InChIKeyHVORZWNHIDHYGX-SNVBAGLBSA-N
MW259.64 g/mol
LogP2.15
Rot. Bonds6

About [(2S)-2-[(4-chloro-3-methoxyphenoxy)methyl]oxiran-2-yl] nitrite

[(2S)-2-[(4-chloro-3-methoxyphenoxy)methyl]oxiran-2-yl] nitrite (PubChem CID 87889517) has the molecular formula C10H10ClNO5 and a molecular weight of 259.64 g/mol. Its IUPAC name is [(2S)-2-[(4-chloro-3-methoxyphenoxy)methyl]oxiran-2-yl] nitrite.

Molecular Properties

Compound Name[(2S)-2-[(4-chloro-3-methoxyphenoxy)methyl]oxiran-2-yl] nitrite
PubChem CID87889517
Molecular FormulaC10H10ClNO5
Molecular Weight259.64 g/mol
Exact Mass259.02
IUPAC Name[(2S)-2-[(4-chloro-3-methoxyphenoxy)methyl]oxiran-2-yl] nitrite
SMILESCOc1cc(OC[C@@]2(ON=O)CO2)ccc1Cl
InChIInChI=1S/C10H10ClNO5/c1-14-9-4-7(2-3-8(9)11)15-5-10(6-16-10)17-12-13/h2-4H,5-6H2,1H3/t10-/m1/s1
InChIKeyHVORZWNHIDHYGX-SNVBAGLBSA-N
XLogP2.15
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.64
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4-chloro-3-methoxyphenoxy)methyl]oxiran-2-yl] nitrite?
The IUPAC name of [(2S)-2-[(4-chloro-3-methoxyphenoxy)methyl]oxiran-2-yl] nitrite (CID 87889517) is [(2S)-2-[(4-chloro-3-methoxyphenoxy)methyl]oxiran-2-yl] nitrite.
What is the SMILES notation for [(2S)-2-[(4-chloro-3-methoxyphenoxy)methyl]oxiran-2-yl] nitrite?
The canonical SMILES for [(2S)-2-[(4-chloro-3-methoxyphenoxy)methyl]oxiran-2-yl] nitrite is COc1cc(OC[C@@]2(ON=O)CO2)ccc1Cl.
What is the InChIKey of [(2S)-2-[(4-chloro-3-methoxyphenoxy)methyl]oxiran-2-yl] nitrite?
The InChIKey is HVORZWNHIDHYGX-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H10ClNO5/c1-14-9-4-7(2-3-8(9)11)15-5-10(6-16-10)17-12-13/h2-4H,5-6H2,1H3/t10-/m1/s1.
What are the key properties of [(2S)-2-[(4-chloro-3-methoxyphenoxy)methyl]oxiran-2-yl] nitrite?
[(2S)-2-[(4-chloro-3-methoxyphenoxy)methyl]oxiran-2-yl] nitrite has a molecular weight of 259.64 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4-chloro-3-methoxyphenoxy)methyl]oxiran-2-yl] nitrite is sourced from PubChem (CID 87889517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).