4-(4-bromo-2-methyl-6-nitrophenoxy)-6-methoxy-1,3,5-triazin-2-amine

C11H10BrN5O4 — CID 80870756

IUPAC4-(4-bromo-2-methyl-6-nitrophenoxy)-6-methoxy-1,3,5-triazin-2-amine
SMILESCOc1nc(N)nc(Oc2c(C)cc(Br)cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H10BrN5O4/c1-5-3-6(12)4-7(17(18)19)8(5)21-11-15-9(13)14-10(16-11)20-2/h3-4H,1-2H3,(H2,13,14,15,16)
InChIKeyZRJQOZMFPBPNBW-UHFFFAOYSA-N
MW356.14 g/mol
LogP2.23
Rot. Bonds4

About 4-(4-bromo-2-methyl-6-nitrophenoxy)-6-methoxy-1,3,5-triazin-2-amine

4-(4-bromo-2-methyl-6-nitrophenoxy)-6-methoxy-1,3,5-triazin-2-amine (PubChem CID 80870756) has the molecular formula C11H10BrN5O4 and a molecular weight of 356.14 g/mol. Its IUPAC name is 4-(4-bromo-2-methyl-6-nitrophenoxy)-6-methoxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(4-bromo-2-methyl-6-nitrophenoxy)-6-methoxy-1,3,5-triazin-2-amine
PubChem CID80870756
Molecular FormulaC11H10BrN5O4
Molecular Weight356.14 g/mol
Exact Mass354.99
IUPAC Name4-(4-bromo-2-methyl-6-nitrophenoxy)-6-methoxy-1,3,5-triazin-2-amine
SMILESCOc1nc(N)nc(Oc2c(C)cc(Br)cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H10BrN5O4/c1-5-3-6(12)4-7(17(18)19)8(5)21-11-15-9(13)14-10(16-11)20-2/h3-4H,1-2H3,(H2,13,14,15,16)
InChIKeyZRJQOZMFPBPNBW-UHFFFAOYSA-N
XLogP2.23
TPSA126.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.14
LogP ≤ 52.23
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloropyrimidin-2-amine
CID 80738864
4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloropyrimidin-2-amine
CID 80878479
4-methoxy-6-(4-methoxy-3-nitrophenoxy)-1,3,5-triazin-2-amine
CID 103202380
4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloro-2,5-dimethylpyrimidine
CID 79842513
[6-(4-bromo-2-methyl-6-nitrophenoxy)pyrazin-2-yl]hydrazine
CID 80923460
5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
CID 121227916
5-bromo-2-ethenoxy-1-methyl-3-nitrobenzene
CID 79842105
4-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine
CID 79844951
6-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]pyridin-2-amine
CID 79841922
6-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-2-carbonitrile
CID 79843012
5-bromo-4-(4-bromo-2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676506
1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
CID 102689396

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methyl-6-nitrophenoxy)-6-methoxy-1,3,5-triazin-2-amine?
The IUPAC name of 4-(4-bromo-2-methyl-6-nitrophenoxy)-6-methoxy-1,3,5-triazin-2-amine (CID 80870756) is 4-(4-bromo-2-methyl-6-nitrophenoxy)-6-methoxy-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(4-bromo-2-methyl-6-nitrophenoxy)-6-methoxy-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(4-bromo-2-methyl-6-nitrophenoxy)-6-methoxy-1,3,5-triazin-2-amine is COc1nc(N)nc(Oc2c(C)cc(Br)cc2[N+](=O)[O-])n1.
What is the InChIKey of 4-(4-bromo-2-methyl-6-nitrophenoxy)-6-methoxy-1,3,5-triazin-2-amine?
The InChIKey is ZRJQOZMFPBPNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN5O4/c1-5-3-6(12)4-7(17(18)19)8(5)21-11-15-9(13)14-10(16-11)20-2/h3-4H,1-2H3,(H2,13,14,15,16).
What are the key properties of 4-(4-bromo-2-methyl-6-nitrophenoxy)-6-methoxy-1,3,5-triazin-2-amine?
4-(4-bromo-2-methyl-6-nitrophenoxy)-6-methoxy-1,3,5-triazin-2-amine has a molecular weight of 356.14 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methyl-6-nitrophenoxy)-6-methoxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 80870756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).