4-chloro-N-methyl-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazin-2-amine

C11H10ClN5O3 — CID 80870763

IUPAC4-chloro-N-methyl-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazin-2-amine
SMILESCNc1nc(Cl)nc(Oc2ccc([N+](=O)[O-])c(C)c2)n1
InChIInChI=1S/C11H10ClN5O3/c1-6-5-7(3-4-8(6)17(18)19)20-11-15-9(12)14-10(13-2)16-11/h3-5H,1-2H3,(H,13,14,15,16)
InChIKeyYMXLRMQBNSMHBA-UHFFFAOYSA-N
MW295.69 g/mol
LogP2.58
Rot. Bonds4

About 4-chloro-N-methyl-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazin-2-amine

4-chloro-N-methyl-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazin-2-amine (PubChem CID 80870763) has the molecular formula C11H10ClN5O3 and a molecular weight of 295.69 g/mol. Its IUPAC name is 4-chloro-N-methyl-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-methyl-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazin-2-amine
PubChem CID80870763
Molecular FormulaC11H10ClN5O3
Molecular Weight295.69 g/mol
Exact Mass295.05
IUPAC Name4-chloro-N-methyl-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazin-2-amine
SMILESCNc1nc(Cl)nc(Oc2ccc([N+](=O)[O-])c(C)c2)n1
InChIInChI=1S/C11H10ClN5O3/c1-6-5-7(3-4-8(6)17(18)19)20-11-15-9(12)14-10(13-2)16-11/h3-5H,1-2H3,(H,13,14,15,16)
InChIKeyYMXLRMQBNSMHBA-UHFFFAOYSA-N
XLogP2.58
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 52.58
H-Bond Donors ≤ 51
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-6-(3-fluoro-4-nitrophenoxy)-N-methyl-1,3,5-triazin-2-amine
CID 80873471
2-chloro-4-methoxy-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazine
CID 62858305
2,4-dichloro-6-(4-methyl-3-nitrophenoxy)-1,3,5-triazine
CID 114252491
4-chloro-6-(4-chloro-2-nitrophenoxy)-N-methyl-1,3,5-triazin-2-amine
CID 80860682
5-chloro-N-methyl-4-(3-methyl-4-nitrophenoxy)pyrimidin-2-amine
CID 80871950
2,4-dichloro-6-(3-chloro-4-nitrophenoxy)-1,3,5-triazine
CID 62857419
4-(3-bromo-5-nitrophenoxy)-6-chloro-N-methyl-1,3,5-triazin-2-amine
CID 103589659
4-(3-fluoro-4-nitrophenoxy)-6-methoxy-N-methyl-1,3,5-triazin-2-amine
CID 80880096
4-chloro-6-(3-fluorophenoxy)-N-methyl-1,3,5-triazin-2-amine
CID 80870186
2,4-dichloro-6-(2,5-dimethyl-4-nitrophenoxy)-1,3,5-triazine
CID 63180759
4-chloro-6-(4-ethoxyphenoxy)-N-methyl-1,3,5-triazin-2-amine
CID 80862587
4-chloro-6-(3,4-dimethylphenoxy)-N-ethyl-1,3,5-triazin-2-amine
CID 80863984

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-methyl-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazin-2-amine (CID 80870763) is 4-chloro-N-methyl-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-methyl-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-methyl-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazin-2-amine is CNc1nc(Cl)nc(Oc2ccc([N+](=O)[O-])c(C)c2)n1.
What is the InChIKey of 4-chloro-N-methyl-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazin-2-amine?
The InChIKey is YMXLRMQBNSMHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O3/c1-6-5-7(3-4-8(6)17(18)19)20-11-15-9(12)14-10(13-2)16-11/h3-5H,1-2H3,(H,13,14,15,16).
What are the key properties of 4-chloro-N-methyl-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazin-2-amine?
4-chloro-N-methyl-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazin-2-amine has a molecular weight of 295.69 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazin-2-amine is sourced from PubChem (CID 80870763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).