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

C11H9ClN4O4 — CID 62858305

IUPAC2-chloro-4-methoxy-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazine
SMILESCOc1nc(Cl)nc(Oc2ccc([N+](=O)[O-])c(C)c2)n1
InChIInChI=1S/C11H9ClN4O4/c1-6-5-7(3-4-8(6)16(17)18)20-11-14-9(12)13-10(15-11)19-2/h3-5H,1-2H3
InChIKeyHZVPCXXPXVULDS-UHFFFAOYSA-N
MW296.67 g/mol
LogP2.54
Rot. Bonds4

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

2-chloro-4-methoxy-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazine (PubChem CID 62858305) has the molecular formula C11H9ClN4O4 and a molecular weight of 296.67 g/mol. Its IUPAC name is 2-chloro-4-methoxy-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-methoxy-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazine
PubChem CID62858305
Molecular FormulaC11H9ClN4O4
Molecular Weight296.67 g/mol
Exact Mass296.03
IUPAC Name2-chloro-4-methoxy-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazine
SMILESCOc1nc(Cl)nc(Oc2ccc([N+](=O)[O-])c(C)c2)n1
InChIInChI=1S/C11H9ClN4O4/c1-6-5-7(3-4-8(6)16(17)18)20-11-14-9(12)13-10(15-11)19-2/h3-5H,1-2H3
InChIKeyHZVPCXXPXVULDS-UHFFFAOYSA-N
XLogP2.54
TPSA100.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.67
LogP ≤ 52.54
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

4-chloro-N-methyl-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazin-2-amine
CID 80870763
2-(3-chloro-4-nitrophenoxy)-4,6-dimethoxy-1,3,5-triazine
CID 4649042
2,4-dichloro-6-(4-methyl-3-nitrophenoxy)-1,3,5-triazine
CID 114252491
2,4-dichloro-6-(3-chloro-4-nitrophenoxy)-1,3,5-triazine
CID 62857419
2-chloro-4-(5-chloro-2-nitrophenoxy)-6-methoxy-1,3,5-triazine
CID 62859158
2-chloro-4-(2-fluoro-5-methyl-4-nitrophenoxy)-6-methoxy-1,3,5-triazine
CID 114416610
2-chloro-4-(4-chloro-2-nitrophenoxy)-6-methoxy-1,3,5-triazine
CID 62859653
4-chloro-6-(4-methoxy-3-nitrophenoxy)-1,3,5-triazin-2-amine
CID 103202386
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
4-methoxy-6-(4-methoxy-3-nitrophenoxy)-1,3,5-triazin-2-amine
CID 103202380
4-(3-fluoro-4-nitrophenoxy)-6-methoxy-N-methyl-1,3,5-triazin-2-amine
CID 80880096
4-chloro-6-(5-methoxy-2-nitrophenoxy)-1,3,5-triazin-2-amine
CID 102703874

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methoxy-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazine?
The IUPAC name of 2-chloro-4-methoxy-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazine (CID 62858305) is 2-chloro-4-methoxy-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-methoxy-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-methoxy-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazine is COc1nc(Cl)nc(Oc2ccc([N+](=O)[O-])c(C)c2)n1.
What is the InChIKey of 2-chloro-4-methoxy-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazine?
The InChIKey is HZVPCXXPXVULDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O4/c1-6-5-7(3-4-8(6)16(17)18)20-11-14-9(12)13-10(15-11)19-2/h3-5H,1-2H3.
What are the key properties of 2-chloro-4-methoxy-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazine?
2-chloro-4-methoxy-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazine has a molecular weight of 296.67 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methoxy-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazine is sourced from PubChem (CID 62858305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).