(2E)-2-cyano-2-[5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]acetamide

C12H9Cl2N3O2 — CID 102059222

IUPAC(2E)-2-cyano-2-[5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]acetamide
SMILESN#C/C(C(N)=O)=C1/NCC(c2c(Cl)cccc2Cl)O1
InChIInChI=1S/C12H9Cl2N3O2/c13-7-2-1-3-8(14)10(7)9-5-17-12(19-9)6(4-15)11(16)18/h1-3,9,17H,5H2,(H2,16,18)/b12-6+
InChIKeyODGUUVQARMEXHE-WUXMJOGZSA-N
MW298.13 g/mol
LogP1.87
Rot. Bonds2

About (2E)-2-cyano-2-[5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]acetamide

(2E)-2-cyano-2-[5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]acetamide (PubChem CID 102059222) has the molecular formula C12H9Cl2N3O2 and a molecular weight of 298.13 g/mol. Its IUPAC name is (2E)-2-cyano-2-[5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2E)-2-cyano-2-[5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]acetamide
PubChem CID102059222
Molecular FormulaC12H9Cl2N3O2
Molecular Weight298.13 g/mol
Exact Mass297.01
IUPAC Name(2E)-2-cyano-2-[5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]acetamide
SMILESN#C/C(C(N)=O)=C1/NCC(c2c(Cl)cccc2Cl)O1
InChIInChI=1S/C12H9Cl2N3O2/c13-7-2-1-3-8(14)10(7)9-5-17-12(19-9)6(4-15)11(16)18/h1-3,9,17H,5H2,(H2,16,18)/b12-6+
InChIKeyODGUUVQARMEXHE-WUXMJOGZSA-N
XLogP1.87
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(5S)-5-phenyl-1,3-oxazolidin-2-ylidene]propanedinitrile
CID 124725141
2-[5-(2,6-dichlorophenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile
CID 14711608
2-[3-benzyl-5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]propanedinitrile
CID 134921628
2-(8-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
CID 81433230
trans-(1R,2R)-2-(2,6-dichlorophenyl)cyclopropane-1-carboxamide
CID 95860606
7-amino-5-(2,6-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3466377
8-chloro-3,4-dihydro-2H-chromene-2-carbonitrile
CID 117051004
(2E)-2-cyano-2-[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]acetamide
CID 5291228
(2Z)-3-(2-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile
CID 59079490
(5R)-7-amino-5-(2-chloro-6-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 95861285
3-(3-chloro-2-fluorophenyl)-2-cyanoprop-2-enamide
CID 57063759
3-(2-bromo-6-chlorophenyl)-2-cyanoprop-2-enamide
CID 136573910

Frequently Asked Questions

What is the IUPAC name of (2E)-2-cyano-2-[5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]acetamide?
The IUPAC name of (2E)-2-cyano-2-[5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]acetamide (CID 102059222) is (2E)-2-cyano-2-[5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]acetamide.
What is the SMILES notation for (2E)-2-cyano-2-[5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]acetamide?
The canonical SMILES for (2E)-2-cyano-2-[5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]acetamide is N#C/C(C(N)=O)=C1/NCC(c2c(Cl)cccc2Cl)O1.
What is the InChIKey of (2E)-2-cyano-2-[5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]acetamide?
The InChIKey is ODGUUVQARMEXHE-WUXMJOGZSA-N. The full InChI is InChI=1S/C12H9Cl2N3O2/c13-7-2-1-3-8(14)10(7)9-5-17-12(19-9)6(4-15)11(16)18/h1-3,9,17H,5H2,(H2,16,18)/b12-6+.
What are the key properties of (2E)-2-cyano-2-[5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]acetamide?
(2E)-2-cyano-2-[5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]acetamide has a molecular weight of 298.13 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-cyano-2-[5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]acetamide is sourced from PubChem (CID 102059222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).