(3E,5Z)-3,5-diamino-2-(2,3-dichlorophenyl)-9,10-dihydroxy-1,7-dioxa-2,4,6-triazacycloundeca-3,5-diene-8,11-dione

C12H11Cl2N5O6 — CID 141235706

IUPAC(3E,5Z)-3,5-diamino-2-(2,3-dichlorophenyl)-9,10-dihydroxy-1,7-dioxa-2,4,6-triazacycloundeca-3,5-diene-8,11-dione
SMILESNC1=N/OC(=O)C(O)C(O)C(=O)ON(c2cccc(Cl)c2Cl)/C(N)=N\1
InChIInChI=1S/C12H11Cl2N5O6/c13-4-2-1-3-5(6(4)14)19-12(16)17-11(15)18-24-9(22)7(20)8(21)10(23)25-19/h1-3,7-8,20-21H,(H4,15,16,17,18)
InChIKeyYDECOAUVGYSOKJ-UHFFFAOYSA-N
MW392.16 g/mol
LogP-0.92
Rot. Bonds1

About (3E,5Z)-3,5-diamino-2-(2,3-dichlorophenyl)-9,10-dihydroxy-1,7-dioxa-2,4,6-triazacycloundeca-3,5-diene-8,11-dione

(3E,5Z)-3,5-diamino-2-(2,3-dichlorophenyl)-9,10-dihydroxy-1,7-dioxa-2,4,6-triazacycloundeca-3,5-diene-8,11-dione (PubChem CID 141235706) has the molecular formula C12H11Cl2N5O6 and a molecular weight of 392.16 g/mol. Its IUPAC name is (3E,5Z)-3,5-diamino-2-(2,3-dichlorophenyl)-9,10-dihydroxy-1,7-dioxa-2,4,6-triazacycloundeca-3,5-diene-8,11-dione.

Molecular Properties

Compound Name(3E,5Z)-3,5-diamino-2-(2,3-dichlorophenyl)-9,10-dihydroxy-1,7-dioxa-2,4,6-triazacycloundeca-3,5-diene-8,11-dione
PubChem CID141235706
Molecular FormulaC12H11Cl2N5O6
Molecular Weight392.16 g/mol
Exact Mass391.01
IUPAC Name(3E,5Z)-3,5-diamino-2-(2,3-dichlorophenyl)-9,10-dihydroxy-1,7-dioxa-2,4,6-triazacycloundeca-3,5-diene-8,11-dione
SMILESNC1=N/OC(=O)C(O)C(O)C(=O)ON(c2cccc(Cl)c2Cl)/C(N)=N\1
InChIInChI=1S/C12H11Cl2N5O6/c13-4-2-1-3-5(6(4)14)19-12(16)17-11(15)18-24-9(22)7(20)8(21)10(23)25-19/h1-3,7-8,20-21H,(H4,15,16,17,18)
InChIKeyYDECOAUVGYSOKJ-UHFFFAOYSA-N
XLogP-0.92
TPSA173.06 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.16
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3,5-diamino-2-(2,3-dichlorophenyl)-9,10-dihydroxy-1,7-dioxa-2,4,6-triazacycloundeca-3,5-diene-8,11-dione?
The IUPAC name of (3E,5Z)-3,5-diamino-2-(2,3-dichlorophenyl)-9,10-dihydroxy-1,7-dioxa-2,4,6-triazacycloundeca-3,5-diene-8,11-dione (CID 141235706) is (3E,5Z)-3,5-diamino-2-(2,3-dichlorophenyl)-9,10-dihydroxy-1,7-dioxa-2,4,6-triazacycloundeca-3,5-diene-8,11-dione.
What is the SMILES notation for (3E,5Z)-3,5-diamino-2-(2,3-dichlorophenyl)-9,10-dihydroxy-1,7-dioxa-2,4,6-triazacycloundeca-3,5-diene-8,11-dione?
The canonical SMILES for (3E,5Z)-3,5-diamino-2-(2,3-dichlorophenyl)-9,10-dihydroxy-1,7-dioxa-2,4,6-triazacycloundeca-3,5-diene-8,11-dione is NC1=N/OC(=O)C(O)C(O)C(=O)ON(c2cccc(Cl)c2Cl)/C(N)=N\1.
What is the InChIKey of (3E,5Z)-3,5-diamino-2-(2,3-dichlorophenyl)-9,10-dihydroxy-1,7-dioxa-2,4,6-triazacycloundeca-3,5-diene-8,11-dione?
The InChIKey is YDECOAUVGYSOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N5O6/c13-4-2-1-3-5(6(4)14)19-12(16)17-11(15)18-24-9(22)7(20)8(21)10(23)25-19/h1-3,7-8,20-21H,(H4,15,16,17,18).
What are the key properties of (3E,5Z)-3,5-diamino-2-(2,3-dichlorophenyl)-9,10-dihydroxy-1,7-dioxa-2,4,6-triazacycloundeca-3,5-diene-8,11-dione?
(3E,5Z)-3,5-diamino-2-(2,3-dichlorophenyl)-9,10-dihydroxy-1,7-dioxa-2,4,6-triazacycloundeca-3,5-diene-8,11-dione has a molecular weight of 392.16 g/mol, XLogP of -0.92, 1 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3,5-diamino-2-(2,3-dichlorophenyl)-9,10-dihydroxy-1,7-dioxa-2,4,6-triazacycloundeca-3,5-diene-8,11-dione is sourced from PubChem (CID 141235706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).