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

C11H8Cl2N4O3 — CID 81037916

IUPAC3,6-dichloro-5-(2,4-dimethyl-6-nitrophenoxy)-1,2,4-triazine
SMILESCc1cc(C)c(Oc2nc(Cl)nnc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8Cl2N4O3/c1-5-3-6(2)8(7(4-5)17(18)19)20-10-9(12)15-16-11(13)14-10/h3-4H,1-2H3
InChIKeyMANAOTAINKKFGE-UHFFFAOYSA-N
MW315.12 g/mol
LogP3.50
Rot. Bonds3

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

3,6-dichloro-5-(2,4-dimethyl-6-nitrophenoxy)-1,2,4-triazine (PubChem CID 81037916) has the molecular formula C11H8Cl2N4O3 and a molecular weight of 315.12 g/mol. Its IUPAC name is 3,6-dichloro-5-(2,4-dimethyl-6-nitrophenoxy)-1,2,4-triazine.

Molecular Properties

Compound Name3,6-dichloro-5-(2,4-dimethyl-6-nitrophenoxy)-1,2,4-triazine
PubChem CID81037916
Molecular FormulaC11H8Cl2N4O3
Molecular Weight315.12 g/mol
Exact Mass314.00
IUPAC Name3,6-dichloro-5-(2,4-dimethyl-6-nitrophenoxy)-1,2,4-triazine
SMILESCc1cc(C)c(Oc2nc(Cl)nnc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8Cl2N4O3/c1-5-3-6(2)8(7(4-5)17(18)19)20-10-9(12)15-16-11(13)14-10/h3-4H,1-2H3
InChIKeyMANAOTAINKKFGE-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-(2,5-dimethyl-4-nitrophenoxy)-1,2,4-triazine
CID 81036467
5-chloro-4-(2,4-dimethyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676370
6-chloro-3-nitro-2-(2,4,6-trimethylphenoxy)pyridine
CID 176830724
3,6-dichloro-5-(4-methoxy-2-nitrophenoxy)-1,2,4-triazine
CID 81037104
2-bromo-5-(2,4-dimethyl-6-nitrophenoxy)-1,3,4-thiadiazole
CID 64623238
4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloro-2,5-dimethylpyrimidine
CID 79842513
2-[4-(chloromethyl)phenoxy]-1,5-dimethyl-3-nitrobenzene
CID 63566433
5-(2,4-dimethyl-6-nitrophenoxy)pyrazin-2-amine
CID 80664421
2-chloro-4-(2,4-dimethyl-6-nitrophenoxy)benzonitrile
CID 62948840
4-(2,4-dimethyl-6-nitrophenoxy)benzaldehyde
CID 62099520
5-bromo-2-(2,4-dimethyl-6-nitrophenoxy)-4-methylpyridine
CID 114870736
6-(2,4-dimethyl-6-nitrophenoxy)pyridine-2-carbonitrile
CID 64593817

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-5-(2,4-dimethyl-6-nitrophenoxy)-1,2,4-triazine?
The IUPAC name of 3,6-dichloro-5-(2,4-dimethyl-6-nitrophenoxy)-1,2,4-triazine (CID 81037916) is 3,6-dichloro-5-(2,4-dimethyl-6-nitrophenoxy)-1,2,4-triazine.
What is the SMILES notation for 3,6-dichloro-5-(2,4-dimethyl-6-nitrophenoxy)-1,2,4-triazine?
The canonical SMILES for 3,6-dichloro-5-(2,4-dimethyl-6-nitrophenoxy)-1,2,4-triazine is Cc1cc(C)c(Oc2nc(Cl)nnc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3,6-dichloro-5-(2,4-dimethyl-6-nitrophenoxy)-1,2,4-triazine?
The InChIKey is MANAOTAINKKFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N4O3/c1-5-3-6(2)8(7(4-5)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-(2,4-dimethyl-6-nitrophenoxy)-1,2,4-triazine?
3,6-dichloro-5-(2,4-dimethyl-6-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-(2,4-dimethyl-6-nitrophenoxy)-1,2,4-triazine is sourced from PubChem (CID 81037916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).