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

C10H7BrClN5O3 — CID 103589659

IUPAC4-(3-bromo-5-nitrophenoxy)-6-chloro-N-methyl-1,3,5-triazin-2-amine
SMILESCNc1nc(Cl)nc(Oc2cc(Br)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C10H7BrClN5O3/c1-13-9-14-8(12)15-10(16-9)20-7-3-5(11)2-6(4-7)17(18)19/h2-4H,1H3,(H,13,14,15,16)
InChIKeyMPQOKFRBVDVZKV-UHFFFAOYSA-N
MW360.56 g/mol
LogP3.03
Rot. Bonds4

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

4-(3-bromo-5-nitrophenoxy)-6-chloro-N-methyl-1,3,5-triazin-2-amine (PubChem CID 103589659) has the molecular formula C10H7BrClN5O3 and a molecular weight of 360.56 g/mol. Its IUPAC name is 4-(3-bromo-5-nitrophenoxy)-6-chloro-N-methyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(3-bromo-5-nitrophenoxy)-6-chloro-N-methyl-1,3,5-triazin-2-amine
PubChem CID103589659
Molecular FormulaC10H7BrClN5O3
Molecular Weight360.56 g/mol
Exact Mass358.94
IUPAC Name4-(3-bromo-5-nitrophenoxy)-6-chloro-N-methyl-1,3,5-triazin-2-amine
SMILESCNc1nc(Cl)nc(Oc2cc(Br)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C10H7BrClN5O3/c1-13-9-14-8(12)15-10(16-9)20-7-3-5(11)2-6(4-7)17(18)19/h2-4H,1H3,(H,13,14,15,16)
InChIKeyMPQOKFRBVDVZKV-UHFFFAOYSA-N
XLogP3.03
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.56
LogP ≤ 53.03
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
4-chloro-N-methyl-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazin-2-amine
CID 80870763
4-(3-bromo-5-nitrophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
CID 103589686
4-(3-bromo-5-nitrophenoxy)-2-chloropyrimidine
CID 103588576
4-chloro-6-(4-chloro-2-nitrophenoxy)-N-methyl-1,3,5-triazin-2-amine
CID 80860682
2-(3-bromo-5-nitrophenoxy)-6-chloropyridine
CID 103588560
4-methoxy-N-methyl-6-(4-nitrophenoxy)-1,3,5-triazin-2-amine
CID 80871960
4-chloro-6-[(5-chloro-3-pyridinyl)oxy]-N-methyl-1,3,5-triazin-2-amine
CID 80878499
methyl 2-(3-bromo-5-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylate
CID 103588596
3-bromo-2-(3-bromo-5-nitrophenoxy)-5-chloropyridine
CID 103589278
4-chloro-6-(3-fluorophenoxy)-N-methyl-1,3,5-triazin-2-amine
CID 80870186
1-(3-bromo-5-nitrophenoxy)-2,4-dichlorobenzene
CID 169336525

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-nitrophenoxy)-6-chloro-N-methyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-(3-bromo-5-nitrophenoxy)-6-chloro-N-methyl-1,3,5-triazin-2-amine (CID 103589659) is 4-(3-bromo-5-nitrophenoxy)-6-chloro-N-methyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(3-bromo-5-nitrophenoxy)-6-chloro-N-methyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(3-bromo-5-nitrophenoxy)-6-chloro-N-methyl-1,3,5-triazin-2-amine is CNc1nc(Cl)nc(Oc2cc(Br)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-(3-bromo-5-nitrophenoxy)-6-chloro-N-methyl-1,3,5-triazin-2-amine?
The InChIKey is MPQOKFRBVDVZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClN5O3/c1-13-9-14-8(12)15-10(16-9)20-7-3-5(11)2-6(4-7)17(18)19/h2-4H,1H3,(H,13,14,15,16).
What are the key properties of 4-(3-bromo-5-nitrophenoxy)-6-chloro-N-methyl-1,3,5-triazin-2-amine?
4-(3-bromo-5-nitrophenoxy)-6-chloro-N-methyl-1,3,5-triazin-2-amine has a molecular weight of 360.56 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-nitrophenoxy)-6-chloro-N-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 103589659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).