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

C17H15Cl2N3O5 — CID 136988307

IUPAC5-[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
SMILESC=C(Cl)/C(=C(/C)C(Cl)=C(C)C)c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H15Cl2N3O5/c1-7(2)14(19)8(3)13(9(4)18)16-20-17(27-21-16)10-5-11(22(25)26)15(24)12(23)6-10/h5-6,23-24H,4H2,1-3H3/b13-8+
InChIKeyCEYXZVVESIUIJB-MDWZMJQESA-N
MW412.23 g/mol
LogP5.11
Rot. Bonds5

About 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

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 (PubChem CID 136988307) has the molecular formula C17H15Cl2N3O5 and a molecular weight of 412.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID136988307
Molecular FormulaC17H15Cl2N3O5
Molecular Weight412.23 g/mol
Exact Mass411.04
IUPAC Name5-[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
SMILESC=C(Cl)/C(=C(/C)C(Cl)=C(C)C)c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H15Cl2N3O5/c1-7(2)14(19)8(3)13(9(4)18)16-20-17(27-21-16)10-5-11(22(25)26)15(24)12(23)6-10/h5-6,23-24H,4H2,1-3H3/b13-8+
InChIKeyCEYXZVVESIUIJB-MDWZMJQESA-N
XLogP5.11
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.23
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(Cl)/C(=C(/C)C(Cl)=C(C)C)c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 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?
The InChIKey is CEYXZVVESIUIJB-MDWZMJQESA-N. The full InChI is InChI=1S/C17H15Cl2N3O5/c1-7(2)14(19)8(3)13(9(4)18)16-20-17(27-21-16)10-5-11(22(25)26)15(24)12(23)6-10/h5-6,23-24H,4H2,1-3H3/b13-8+.
What are the key properties of 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?
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 has a molecular weight of 412.23 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136988307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).