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

C11H8Cl2N4O3 — CID 81036467

IUPAC3,6-dichloro-5-(2,5-dimethyl-4-nitrophenoxy)-1,2,4-triazine
SMILESCc1cc([N+](=O)[O-])c(C)cc1Oc1nc(Cl)nnc1Cl
InChIInChI=1S/C11H8Cl2N4O3/c1-5-4-8(6(2)3-7(5)17(18)19)20-10-9(12)15-16-11(13)14-10/h3-4H,1-2H3
InChIKeyFUXKQIKCZVFAMN-UHFFFAOYSA-N
MW315.12 g/mol
LogP3.50
Rot. Bonds3

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

3,6-dichloro-5-(2,5-dimethyl-4-nitrophenoxy)-1,2,4-triazine (PubChem CID 81036467) has the molecular formula C11H8Cl2N4O3 and a molecular weight of 315.12 g/mol. Its IUPAC name is 3,6-dichloro-5-(2,5-dimethyl-4-nitrophenoxy)-1,2,4-triazine.

Molecular Properties

Compound Name3,6-dichloro-5-(2,5-dimethyl-4-nitrophenoxy)-1,2,4-triazine
PubChem CID81036467
Molecular FormulaC11H8Cl2N4O3
Molecular Weight315.12 g/mol
Exact Mass314.00
IUPAC Name3,6-dichloro-5-(2,5-dimethyl-4-nitrophenoxy)-1,2,4-triazine
SMILESCc1cc([N+](=O)[O-])c(C)cc1Oc1nc(Cl)nnc1Cl
InChIInChI=1S/C11H8Cl2N4O3/c1-5-4-8(6(2)3-7(5)17(18)19)20-10-9(12)15-16-11(13)14-10/h3-4H,1-2H3
InChIKeyFUXKQIKCZVFAMN-UHFFFAOYSA-N
XLogP3.50
TPSA91.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3,6-dichloro-5-(2,4-dimethyl-6-nitrophenoxy)-1,2,4-triazine
CID 81037916
2,4-dichloro-6-(2,5-dimethyl-4-nitrophenoxy)-1,3,5-triazine
CID 63180759
3,6-dichloro-5-(4-methoxy-2-nitrophenoxy)-1,2,4-triazine
CID 81037104
5-chloro-4-(2,5-dimethyl-4-nitrophenoxy)pyrimidin-2-amine
CID 80880830
6-(2,5-dimethyl-4-nitrophenoxy)-2-methylpyrimidin-4-amine
CID 80879991
6-(2,5-dimethyl-4-nitrophenoxy)-N,5-dimethylpyrimidin-4-amine
CID 80879079
1-(2,5-dimethyl-4-nitrophenoxy)naphthalene
CID 66594066
1-[2-(bromomethyl)-3-chlorophenoxy]-2,5-dimethyl-4-nitrobenzene
CID 107088451
2-chloro-4-(4,5-dichloro-2-nitrophenoxy)-5-methylpyrimidine
CID 107499651
2-chloro-6-[(2,5-dimethyl-4-nitrophenoxy)methyl]pyridine
CID 79243325
2-chloro-4-(2-fluoro-5-methyl-4-nitrophenoxy)-6-methoxy-1,3,5-triazine
CID 114416610
1-[4-(chloromethyl)-3-methylphenoxy]-2,5-dimethyl-4-nitrobenzene
CID 63568400

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-5-(2,5-dimethyl-4-nitrophenoxy)-1,2,4-triazine?
The IUPAC name of 3,6-dichloro-5-(2,5-dimethyl-4-nitrophenoxy)-1,2,4-triazine (CID 81036467) is 3,6-dichloro-5-(2,5-dimethyl-4-nitrophenoxy)-1,2,4-triazine.
What is the SMILES notation for 3,6-dichloro-5-(2,5-dimethyl-4-nitrophenoxy)-1,2,4-triazine?
The canonical SMILES for 3,6-dichloro-5-(2,5-dimethyl-4-nitrophenoxy)-1,2,4-triazine is Cc1cc([N+](=O)[O-])c(C)cc1Oc1nc(Cl)nnc1Cl.
What is the InChIKey of 3,6-dichloro-5-(2,5-dimethyl-4-nitrophenoxy)-1,2,4-triazine?
The InChIKey is FUXKQIKCZVFAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N4O3/c1-5-4-8(6(2)3-7(5)17(18)19)20-10-9(12)15-16-11(13)14-10/h3-4H,1-2H3.
What are the key properties of 3,6-dichloro-5-(2,5-dimethyl-4-nitrophenoxy)-1,2,4-triazine?
3,6-dichloro-5-(2,5-dimethyl-4-nitrophenoxy)-1,2,4-triazine has a molecular weight of 315.12 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-5-(2,5-dimethyl-4-nitrophenoxy)-1,2,4-triazine is sourced from PubChem (CID 81036467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).