3,6-dichloro-5-(4-methoxy-2-nitrophenoxy)-1,2,4-triazine

C10H6Cl2N4O4 — CID 81037104

IUPAC3,6-dichloro-5-(4-methoxy-2-nitrophenoxy)-1,2,4-triazine
SMILESCOc1ccc(Oc2nc(Cl)nnc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H6Cl2N4O4/c1-19-5-2-3-7(6(4-5)16(17)18)20-9-8(11)14-15-10(12)13-9/h2-4H,1H3
InChIKeyIUQALEKJOJSKKY-UHFFFAOYSA-N
MW317.09 g/mol
LogP2.89
Rot. Bonds4

About 3,6-dichloro-5-(4-methoxy-2-nitrophenoxy)-1,2,4-triazine

3,6-dichloro-5-(4-methoxy-2-nitrophenoxy)-1,2,4-triazine (PubChem CID 81037104) has the molecular formula C10H6Cl2N4O4 and a molecular weight of 317.09 g/mol. Its IUPAC name is 3,6-dichloro-5-(4-methoxy-2-nitrophenoxy)-1,2,4-triazine.

Molecular Properties

Compound Name3,6-dichloro-5-(4-methoxy-2-nitrophenoxy)-1,2,4-triazine
PubChem CID81037104
Molecular FormulaC10H6Cl2N4O4
Molecular Weight317.09 g/mol
Exact Mass315.98
IUPAC Name3,6-dichloro-5-(4-methoxy-2-nitrophenoxy)-1,2,4-triazine
SMILESCOc1ccc(Oc2nc(Cl)nnc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H6Cl2N4O4/c1-19-5-2-3-7(6(4-5)16(17)18)20-9-8(11)14-15-10(12)13-9/h2-4H,1H3
InChIKeyIUQALEKJOJSKKY-UHFFFAOYSA-N
XLogP2.89
TPSA100.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.09
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(4-methoxy-2-nitrophenoxy)-1,2,5-thiadiazole
CID 60726071
3,6-dichloro-5-(2,5-dimethyl-4-nitrophenoxy)-1,2,4-triazine
CID 81036467
5-bromo-3-chloro-2-(4-methoxy-2-nitrophenoxy)pyridine
CID 103583671
2-chloro-3-(4-methoxy-3-nitrophenoxy)-5,6-dimethylpyrazine
CID 103201617
5-chloro-4-(4-methoxy-2-nitrophenoxy)pyrimidin-2-amine
CID 80870955
4-chloro-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole
CID 83152267
4-chloro-5-(chloromethyl)-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole
CID 80687781
4-chloro-6-(4-methoxy-2-nitrophenoxy)-2-methylsulfanylpyrimidine
CID 112724522
[5-chloro-4-(4-methoxy-2-nitrophenoxy)pyrimidin-2-yl]hydrazine
CID 80911443
4-(4-methoxy-2-nitrophenoxy)aniline
CID 54908814
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
3,6-dichloro-5-(2,4-dimethyl-6-nitrophenoxy)-1,2,4-triazine
CID 81037916

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-5-(4-methoxy-2-nitrophenoxy)-1,2,4-triazine?
The IUPAC name of 3,6-dichloro-5-(4-methoxy-2-nitrophenoxy)-1,2,4-triazine (CID 81037104) is 3,6-dichloro-5-(4-methoxy-2-nitrophenoxy)-1,2,4-triazine.
What is the SMILES notation for 3,6-dichloro-5-(4-methoxy-2-nitrophenoxy)-1,2,4-triazine?
The canonical SMILES for 3,6-dichloro-5-(4-methoxy-2-nitrophenoxy)-1,2,4-triazine is COc1ccc(Oc2nc(Cl)nnc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3,6-dichloro-5-(4-methoxy-2-nitrophenoxy)-1,2,4-triazine?
The InChIKey is IUQALEKJOJSKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N4O4/c1-19-5-2-3-7(6(4-5)16(17)18)20-9-8(11)14-15-10(12)13-9/h2-4H,1H3.
What are the key properties of 3,6-dichloro-5-(4-methoxy-2-nitrophenoxy)-1,2,4-triazine?
3,6-dichloro-5-(4-methoxy-2-nitrophenoxy)-1,2,4-triazine has a molecular weight of 317.09 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-5-(4-methoxy-2-nitrophenoxy)-1,2,4-triazine is sourced from PubChem (CID 81037104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).