sodium [2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]prop-1-enylidene]azanide

C11H8Cl2NNaO — CID 134939600

IUPACsodium [2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]prop-1-enylidene]azanide
SMILES[N-]=C=C(C[C@H]1CO1)c1ccc(Cl)c(Cl)c1.[Na+]
InChIInChI=1S/C11H8Cl2NO.Na/c12-10-2-1-7(4-11(10)13)8(5-14)3-9-6-15-9;/h1-2,4,9H,3,6H2;/q-1;+1/t9-;/m0./s1
InChIKeyZTKQCUNKPOJFCT-FVGYRXGTSA-N
MW264.09 g/mol
LogP0.41
Rot. Bonds3

About sodium [2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]prop-1-enylidene]azanide

sodium [2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]prop-1-enylidene]azanide (PubChem CID 134939600) has the molecular formula C11H8Cl2NNaO and a molecular weight of 264.09 g/mol. Its IUPAC name is sodium [2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]prop-1-enylidene]azanide.

Molecular Properties

Compound Namesodium [2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]prop-1-enylidene]azanide
PubChem CID134939600
Molecular FormulaC11H8Cl2NNaO
Molecular Weight264.09 g/mol
Exact Mass262.99
IUPAC Namesodium [2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]prop-1-enylidene]azanide
SMILES[N-]=C=C(C[C@H]1CO1)c1ccc(Cl)c(Cl)c1.[Na+]
InChIInChI=1S/C11H8Cl2NO.Na/c12-10-2-1-7(4-11(10)13)8(5-14)3-9-6-15-9;/h1-2,4,9H,3,6H2;/q-1;+1/t9-;/m0./s1
InChIKeyZTKQCUNKPOJFCT-FVGYRXGTSA-N
XLogP0.41
TPSA34.83 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.09
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium [2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]prop-1-enylidene]azanide?
The IUPAC name of sodium [2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]prop-1-enylidene]azanide (CID 134939600) is sodium [2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]prop-1-enylidene]azanide.
What is the SMILES notation for sodium [2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]prop-1-enylidene]azanide?
The canonical SMILES for sodium [2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]prop-1-enylidene]azanide is [N-]=C=C(C[C@H]1CO1)c1ccc(Cl)c(Cl)c1.[Na+].
What is the InChIKey of sodium [2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]prop-1-enylidene]azanide?
The InChIKey is ZTKQCUNKPOJFCT-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H8Cl2NO.Na/c12-10-2-1-7(4-11(10)13)8(5-14)3-9-6-15-9;/h1-2,4,9H,3,6H2;/q-1;+1/t9-;/m0./s1.
What are the key properties of sodium [2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]prop-1-enylidene]azanide?
sodium [2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]prop-1-enylidene]azanide has a molecular weight of 264.09 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]prop-1-enylidene]azanide is sourced from PubChem (CID 134939600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).