(Z)-2,3-bis[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]but-2-enedinitrile

C18H8Cl4N4O2 — CID 2803625

IUPAC(Z)-2,3-bis[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]but-2-enedinitrile
SMILESN#CC(/N=C/c1cc(Cl)cc(Cl)c1O)=C(C#N)/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C18H8Cl4N4O2/c19-11-1-9(17(27)13(21)3-11)7-25-15(5-23)16(6-24)26-8-10-2-12(20)4-14(22)18(10)28/h1-4,7-8,27-28H/b16-15-,25-7+,26-8+
InChIKeyBDTLTMZQHICIIY-FHIYPCAJSA-N
MW454.10 g/mol
LogP5.51
Rot. Bonds4

About (Z)-2,3-bis[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]but-2-enedinitrile

(Z)-2,3-bis[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]but-2-enedinitrile (PubChem CID 2803625) has the molecular formula C18H8Cl4N4O2 and a molecular weight of 454.10 g/mol. Its IUPAC name is (Z)-2,3-bis[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]but-2-enedinitrile.

Molecular Properties

Compound Name(Z)-2,3-bis[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]but-2-enedinitrile
PubChem CID2803625
Molecular FormulaC18H8Cl4N4O2
Molecular Weight454.10 g/mol
Exact Mass451.94
IUPAC Name(Z)-2,3-bis[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]but-2-enedinitrile
SMILESN#CC(/N=C/c1cc(Cl)cc(Cl)c1O)=C(C#N)/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C18H8Cl4N4O2/c19-11-1-9(17(27)13(21)3-11)7-25-15(5-23)16(6-24)26-8-10-2-12(20)4-14(22)18(10)28/h1-4,7-8,27-28H/b16-15-,25-7+,26-8+
InChIKeyBDTLTMZQHICIIY-FHIYPCAJSA-N
XLogP5.51
TPSA112.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.10
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-bis[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]but-2-enedinitrile?
The IUPAC name of (Z)-2,3-bis[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]but-2-enedinitrile (CID 2803625) is (Z)-2,3-bis[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]but-2-enedinitrile.
What is the SMILES notation for (Z)-2,3-bis[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]but-2-enedinitrile?
The canonical SMILES for (Z)-2,3-bis[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]but-2-enedinitrile is N#CC(/N=C/c1cc(Cl)cc(Cl)c1O)=C(C#N)/N=C/c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of (Z)-2,3-bis[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]but-2-enedinitrile?
The InChIKey is BDTLTMZQHICIIY-FHIYPCAJSA-N. The full InChI is InChI=1S/C18H8Cl4N4O2/c19-11-1-9(17(27)13(21)3-11)7-25-15(5-23)16(6-24)26-8-10-2-12(20)4-14(22)18(10)28/h1-4,7-8,27-28H/b16-15-,25-7+,26-8+.
What are the key properties of (Z)-2,3-bis[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]but-2-enedinitrile?
(Z)-2,3-bis[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]but-2-enedinitrile has a molecular weight of 454.10 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-bis[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]but-2-enedinitrile is sourced from PubChem (CID 2803625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).