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

C11H9ClN4O5 — CID 4649042

IUPAC2-(3-chloro-4-nitrophenoxy)-4,6-dimethoxy-1,3,5-triazine
SMILESCOc1nc(OC)nc(Oc2ccc([N+](=O)[O-])c(Cl)c2)n1
InChIInChI=1S/C11H9ClN4O5/c1-19-9-13-10(20-2)15-11(14-9)21-6-3-4-8(16(17)18)7(12)5-6/h3-5H,1-2H3
InChIKeyZRSTTYFRZMZZMS-UHFFFAOYSA-N
MW312.67 g/mol
LogP2.24
Rot. Bonds5

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

2-(3-chloro-4-nitrophenoxy)-4,6-dimethoxy-1,3,5-triazine (PubChem CID 4649042) has the molecular formula C11H9ClN4O5 and a molecular weight of 312.67 g/mol. Its IUPAC name is 2-(3-chloro-4-nitrophenoxy)-4,6-dimethoxy-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-chloro-4-nitrophenoxy)-4,6-dimethoxy-1,3,5-triazine
PubChem CID4649042
Molecular FormulaC11H9ClN4O5
Molecular Weight312.67 g/mol
Exact Mass312.03
IUPAC Name2-(3-chloro-4-nitrophenoxy)-4,6-dimethoxy-1,3,5-triazine
SMILESCOc1nc(OC)nc(Oc2ccc([N+](=O)[O-])c(Cl)c2)n1
InChIInChI=1S/C11H9ClN4O5/c1-19-9-13-10(20-2)15-11(14-9)21-6-3-4-8(16(17)18)7(12)5-6/h3-5H,1-2H3
InChIKeyZRSTTYFRZMZZMS-UHFFFAOYSA-N
XLogP2.24
TPSA109.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.67
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(3-chloro-4-nitrophenoxy)-4,6-dimethoxy-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dichloro-6-(3-chloro-4-nitrophenoxy)-1,3,5-triazine
CID 62857419
2-chloro-4-methoxy-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazine
CID 62858305
5-bromo-2-(3-chloro-4-nitrophenoxy)-4-methoxypyrimidine
CID 106999309
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
2-chloro-4-(5-chloro-2-nitrophenoxy)-6-methoxy-1,3,5-triazine
CID 62859158
methyl 4-(3-chloro-4-nitrophenoxy)benzoate
CID 174330621
2,4-dichloro-6-(4-methyl-3-nitrophenoxy)-1,3,5-triazine
CID 114252491
methyl 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylate
CID 66458482
2-chloro-4-(4-chloro-2-nitrophenoxy)-6-methoxy-1,3,5-triazine
CID 62859653
2-(3-chloro-4-nitrophenoxy)-6-methylpyridine-3-carbonitrile
CID 62113771
4-chloro-6-(4-methoxy-3-nitrophenoxy)-1,3,5-triazin-2-amine
CID 103202386

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-nitrophenoxy)-4,6-dimethoxy-1,3,5-triazine?
The IUPAC name of 2-(3-chloro-4-nitrophenoxy)-4,6-dimethoxy-1,3,5-triazine (CID 4649042) is 2-(3-chloro-4-nitrophenoxy)-4,6-dimethoxy-1,3,5-triazine.
What is the SMILES notation for 2-(3-chloro-4-nitrophenoxy)-4,6-dimethoxy-1,3,5-triazine?
The canonical SMILES for 2-(3-chloro-4-nitrophenoxy)-4,6-dimethoxy-1,3,5-triazine is COc1nc(OC)nc(Oc2ccc([N+](=O)[O-])c(Cl)c2)n1.
What is the InChIKey of 2-(3-chloro-4-nitrophenoxy)-4,6-dimethoxy-1,3,5-triazine?
The InChIKey is ZRSTTYFRZMZZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O5/c1-19-9-13-10(20-2)15-11(14-9)21-6-3-4-8(16(17)18)7(12)5-6/h3-5H,1-2H3.
What are the key properties of 2-(3-chloro-4-nitrophenoxy)-4,6-dimethoxy-1,3,5-triazine?
2-(3-chloro-4-nitrophenoxy)-4,6-dimethoxy-1,3,5-triazine has a molecular weight of 312.67 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-nitrophenoxy)-4,6-dimethoxy-1,3,5-triazine is sourced from PubChem (CID 4649042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).