4-[3-[(1Z,3E)-1,4-dichloro-1-(hydroxyamino)-3,5-dimethylhexa-1,3,5-trien-2-yl]-1,2,4-oxadiazol-5-yl]-2-hydroxy-6-nitrophenolate

C16H13Cl2N4O6- — CID 169210938

IUPAC4-[3-[(1Z,3E)-1,4-dichloro-1-(hydroxyamino)-3,5-dimethylhexa-1,3,5-trien-2-yl]-1,2,4-oxadiazol-5-yl]-2-hydroxy-6-nitrophenolate
SMILESC=C(C)/C(Cl)=C(C)\C(=C(\Cl)NO)c1noc(-c2cc(O)c([O-])c([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H14Cl2N4O6/c1-6(2)12(17)7(3)11(14(18)20-25)15-19-16(28-21-15)8-4-9(22(26)27)13(24)10(23)5-8/h4-5,20,23-25H,1H2,2-3H3/p-1/b12-7+,14-11+
InChIKeyIHTOXYZZMBUIHK-XUIQRUTDSA-M
MW428.21 g/mol
LogP3.40
Rot. Bonds6

About 4-[3-[(1Z,3E)-1,4-dichloro-1-(hydroxyamino)-3,5-dimethylhexa-1,3,5-trien-2-yl]-1,2,4-oxadiazol-5-yl]-2-hydroxy-6-nitrophenolate

4-[3-[(1Z,3E)-1,4-dichloro-1-(hydroxyamino)-3,5-dimethylhexa-1,3,5-trien-2-yl]-1,2,4-oxadiazol-5-yl]-2-hydroxy-6-nitrophenolate (PubChem CID 169210938) has the molecular formula C16H13Cl2N4O6- and a molecular weight of 428.21 g/mol. Its IUPAC name is 4-[3-[(1Z,3E)-1,4-dichloro-1-(hydroxyamino)-3,5-dimethylhexa-1,3,5-trien-2-yl]-1,2,4-oxadiazol-5-yl]-2-hydroxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[3-[(1Z,3E)-1,4-dichloro-1-(hydroxyamino)-3,5-dimethylhexa-1,3,5-trien-2-yl]-1,2,4-oxadiazol-5-yl]-2-hydroxy-6-nitrophenolate
PubChem CID169210938
Molecular FormulaC16H13Cl2N4O6-
Molecular Weight428.21 g/mol
Exact Mass427.02
IUPAC Name4-[3-[(1Z,3E)-1,4-dichloro-1-(hydroxyamino)-3,5-dimethylhexa-1,3,5-trien-2-yl]-1,2,4-oxadiazol-5-yl]-2-hydroxy-6-nitrophenolate
SMILESC=C(C)/C(Cl)=C(C)\C(=C(\Cl)NO)c1noc(-c2cc(O)c([O-])c([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H14Cl2N4O6/c1-6(2)12(17)7(3)11(14(18)20-25)15-19-16(28-21-15)8-4-9(22(26)27)13(24)10(23)5-8/h4-5,20,23-25H,1H2,2-3H3/p-1/b12-7+,14-11+
InChIKeyIHTOXYZZMBUIHK-XUIQRUTDSA-M
XLogP3.40
TPSA157.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.21
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[3-[(1Z,3E)-1,4-dichloro-1-(hydroxyamino)-3,5-dimethylhexa-1,3,5-trien-2-yl]-1,2,4-oxadiazol-5-yl]-2-hydroxy-6-nitrophenolate with MolForge

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Related Compounds

5-[3-[(3Z)-2,5-dichloro-4,6-dimethylhepta-1,3,5-trien-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 136988307
[(2E,4Z)-3-[5-(3-dihydroxyphosphanyloxy-4-hydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethylhepta-2,4-dien-2-yl]-hydroxyazanium
CID 169210943
5-[3-(2-bromo-5-chloro-4,6-dimethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 136627482
5-[3-(3,4-difluoro-5-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496891
4-bromo-5-[2-[5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethyl]benzene-1,2,3-triol
CID 142496716
5-[3-(5-hydroxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142497013
5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496865
5-(4-amino-3-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 112632051
5-[3-[3-(4-hydroxyphenyl)propyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496931
3-[2-[5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-benzothiophene-5,6-diol
CID 142496844
5-[3-[(3,4-dihydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496898
5-[3-[2-methoxy-6-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 136628039

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1Z,3E)-1,4-dichloro-1-(hydroxyamino)-3,5-dimethylhexa-1,3,5-trien-2-yl]-1,2,4-oxadiazol-5-yl]-2-hydroxy-6-nitrophenolate?
The IUPAC name of 4-[3-[(1Z,3E)-1,4-dichloro-1-(hydroxyamino)-3,5-dimethylhexa-1,3,5-trien-2-yl]-1,2,4-oxadiazol-5-yl]-2-hydroxy-6-nitrophenolate (CID 169210938) is 4-[3-[(1Z,3E)-1,4-dichloro-1-(hydroxyamino)-3,5-dimethylhexa-1,3,5-trien-2-yl]-1,2,4-oxadiazol-5-yl]-2-hydroxy-6-nitrophenolate.
What is the SMILES notation for 4-[3-[(1Z,3E)-1,4-dichloro-1-(hydroxyamino)-3,5-dimethylhexa-1,3,5-trien-2-yl]-1,2,4-oxadiazol-5-yl]-2-hydroxy-6-nitrophenolate?
The canonical SMILES for 4-[3-[(1Z,3E)-1,4-dichloro-1-(hydroxyamino)-3,5-dimethylhexa-1,3,5-trien-2-yl]-1,2,4-oxadiazol-5-yl]-2-hydroxy-6-nitrophenolate is C=C(C)/C(Cl)=C(C)\C(=C(\Cl)NO)c1noc(-c2cc(O)c([O-])c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-[3-[(1Z,3E)-1,4-dichloro-1-(hydroxyamino)-3,5-dimethylhexa-1,3,5-trien-2-yl]-1,2,4-oxadiazol-5-yl]-2-hydroxy-6-nitrophenolate?
The InChIKey is IHTOXYZZMBUIHK-XUIQRUTDSA-M. The full InChI is InChI=1S/C16H14Cl2N4O6/c1-6(2)12(17)7(3)11(14(18)20-25)15-19-16(28-21-15)8-4-9(22(26)27)13(24)10(23)5-8/h4-5,20,23-25H,1H2,2-3H3/p-1/b12-7+,14-11+.
What are the key properties of 4-[3-[(1Z,3E)-1,4-dichloro-1-(hydroxyamino)-3,5-dimethylhexa-1,3,5-trien-2-yl]-1,2,4-oxadiazol-5-yl]-2-hydroxy-6-nitrophenolate?
4-[3-[(1Z,3E)-1,4-dichloro-1-(hydroxyamino)-3,5-dimethylhexa-1,3,5-trien-2-yl]-1,2,4-oxadiazol-5-yl]-2-hydroxy-6-nitrophenolate has a molecular weight of 428.21 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1Z,3E)-1,4-dichloro-1-(hydroxyamino)-3,5-dimethylhexa-1,3,5-trien-2-yl]-1,2,4-oxadiazol-5-yl]-2-hydroxy-6-nitrophenolate is sourced from PubChem (CID 169210938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).