5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carbohydrazide

C12H13Cl3N2O3 — CID 63576364

IUPAC5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carbohydrazide
SMILESNNC(=O)C1CCC(COc2cc(Cl)c(Cl)cc2Cl)O1
InChIInChI=1S/C12H13Cl3N2O3/c13-7-3-9(15)11(4-8(7)14)19-5-6-1-2-10(20-6)12(18)17-16/h3-4,6,10H,1-2,5,16H2,(H,17,18)
InChIKeyBONVYKHXRHNVNM-UHFFFAOYSA-N
MW339.61 g/mol
LogP2.56
Rot. Bonds4

About 5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carbohydrazide

5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carbohydrazide (PubChem CID 63576364) has the molecular formula C12H13Cl3N2O3 and a molecular weight of 339.61 g/mol. Its IUPAC name is 5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carbohydrazide.

Molecular Properties

Compound Name5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carbohydrazide
PubChem CID63576364
Molecular FormulaC12H13Cl3N2O3
Molecular Weight339.61 g/mol
Exact Mass338.00
IUPAC Name5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carbohydrazide
SMILESNNC(=O)C1CCC(COc2cc(Cl)c(Cl)cc2Cl)O1
InChIInChI=1S/C12H13Cl3N2O3/c13-7-3-9(15)11(4-8(7)14)19-5-6-1-2-10(20-6)12(18)17-16/h3-4,6,10H,1-2,5,16H2,(H,17,18)
InChIKeyBONVYKHXRHNVNM-UHFFFAOYSA-N
XLogP2.56
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.61
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carbohydrazide?
The IUPAC name of 5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carbohydrazide (CID 63576364) is 5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carbohydrazide.
What is the SMILES notation for 5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carbohydrazide?
The canonical SMILES for 5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carbohydrazide is NNC(=O)C1CCC(COc2cc(Cl)c(Cl)cc2Cl)O1.
What is the InChIKey of 5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carbohydrazide?
The InChIKey is BONVYKHXRHNVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3N2O3/c13-7-3-9(15)11(4-8(7)14)19-5-6-1-2-10(20-6)12(18)17-16/h3-4,6,10H,1-2,5,16H2,(H,17,18).
What are the key properties of 5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carbohydrazide?
5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carbohydrazide has a molecular weight of 339.61 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carbohydrazide is sourced from PubChem (CID 63576364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).