[(E)-2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethenyl]-dimethylazanium

C14H12Cl2N3O+ — CID 6986737

IUPAC[(E)-2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethenyl]-dimethylazanium
SMILESC[NH+](C)/C=C/c1onc(-c2c(Cl)cccc2Cl)c1C#N
InChIInChI=1S/C14H11Cl2N3O/c1-19(2)7-6-12-9(8-17)14(18-20-12)13-10(15)4-3-5-11(13)16/h3-7H,1-2H3/p+1/b7-6+
InChIKeyLYUBWJKIVKVSPB-VOTSOKGWSA-O
MW309.18 g/mol
LogP2.64
Rot. Bonds3

About [(E)-2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethenyl]-dimethylazanium

[(E)-2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethenyl]-dimethylazanium (PubChem CID 6986737) has the molecular formula C14H12Cl2N3O+ and a molecular weight of 309.18 g/mol. Its IUPAC name is [(E)-2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethenyl]-dimethylazanium.

Molecular Properties

Compound Name[(E)-2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethenyl]-dimethylazanium
PubChem CID6986737
Molecular FormulaC14H12Cl2N3O+
Molecular Weight309.18 g/mol
Exact Mass308.04
IUPAC Name[(E)-2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethenyl]-dimethylazanium
SMILESC[NH+](C)/C=C/c1onc(-c2c(Cl)cccc2Cl)c1C#N
InChIInChI=1S/C14H11Cl2N3O/c1-19(2)7-6-12-9(8-17)14(18-20-12)13-10(15)4-3-5-11(13)16/h3-7H,1-2H3/p+1/b7-6+
InChIKeyLYUBWJKIVKVSPB-VOTSOKGWSA-O
XLogP2.64
TPSA54.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.18
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,6-dichlorophenyl)-5-[2-(2-phenylanilino)ethenyl]-1,2-oxazole-4-carbonitrile
CID 3421236
3-phenyl-5-[(E)-2-phenylethenyl]-1,2-oxazole-4-carbonitrile
CID 134909030
3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile;3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 159618358
4-[2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethylideneamino]benzoic acid
CID 51380116
4,5-dibromo-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 131867562
3-(2-chloro-6-fluorophenyl)-5-(2-phenyliminoethyl)-1,2-oxazole-4-carbonitrile
CID 51380124
3-(2,6-dichlorophenyl)-4-methyl-5-propan-2-yl-1,2-oxazole;ethane
CID 142343393
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-phenylmethanone
CID 2805168
5,6-bis(2,6-dichlorophenyl)pyridine-3-carbonitrile
CID 133095960
4-[chloro(phenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole
CID 2777003
2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
CID 3251399
3-(2,6-dichlorophenyl)-4-[(E)-2-methoxyethenyl]-5-methyl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde
CID 165035091

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethenyl]-dimethylazanium?
The IUPAC name of [(E)-2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethenyl]-dimethylazanium (CID 6986737) is [(E)-2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethenyl]-dimethylazanium.
What is the SMILES notation for [(E)-2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethenyl]-dimethylazanium?
The canonical SMILES for [(E)-2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethenyl]-dimethylazanium is C[NH+](C)/C=C/c1onc(-c2c(Cl)cccc2Cl)c1C#N.
What is the InChIKey of [(E)-2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethenyl]-dimethylazanium?
The InChIKey is LYUBWJKIVKVSPB-VOTSOKGWSA-O. The full InChI is InChI=1S/C14H11Cl2N3O/c1-19(2)7-6-12-9(8-17)14(18-20-12)13-10(15)4-3-5-11(13)16/h3-7H,1-2H3/p+1/b7-6+.
What are the key properties of [(E)-2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethenyl]-dimethylazanium?
[(E)-2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethenyl]-dimethylazanium has a molecular weight of 309.18 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethenyl]-dimethylazanium is sourced from PubChem (CID 6986737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).