2-N,2-N-dimethyl-6-(3-nitrophenoxy)-1,3,5-triazine-2,4-diamine

C11H12N6O3 — CID 80870950

IUPAC2-N,2-N-dimethyl-6-(3-nitrophenoxy)-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(N)nc(Oc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H12N6O3/c1-16(2)10-13-9(12)14-11(15-10)20-8-5-3-4-7(6-8)17(18)19/h3-6H,1-2H3,(H2,12,13,14,15)
InChIKeyISOQROYQRXIEQS-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.22
Rot. Bonds4

About 2-N,2-N-dimethyl-6-(3-nitrophenoxy)-1,3,5-triazine-2,4-diamine

2-N,2-N-dimethyl-6-(3-nitrophenoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 80870950) has the molecular formula C11H12N6O3 and a molecular weight of 276.26 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-6-(3-nitrophenoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-6-(3-nitrophenoxy)-1,3,5-triazine-2,4-diamine
PubChem CID80870950
Molecular FormulaC11H12N6O3
Molecular Weight276.26 g/mol
Exact Mass276.10
IUPAC Name2-N,2-N-dimethyl-6-(3-nitrophenoxy)-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(N)nc(Oc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H12N6O3/c1-16(2)10-13-9(12)14-11(15-10)20-8-5-3-4-7(6-8)17(18)19/h3-6H,1-2H3,(H2,12,13,14,15)
InChIKeyISOQROYQRXIEQS-UHFFFAOYSA-N
XLogP1.22
TPSA120.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.22
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

2-N,2-N-dimethyl-6-(2-methyl-5-nitrophenoxy)-1,3,5-triazine-2,4-diamine
CID 80878884
6-(2-chloro-5-nitrophenoxy)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 80880404
6-(3-iodophenoxy)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 80881203
2-N,2-N-dimethyl-6-(2-methyl-3-nitrophenoxy)-1,3,5-triazine-2,4-diamine
CID 80875917
6-(3,5-dimethoxyphenoxy)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 80867209
4-(3-nitrophenoxy)pyrimidin-2-amine
CID 80870461
6-methyl-2-(3-nitrophenoxy)pyrimidine-4-carboxylic acid
CID 107554866
6-[(3-nitrophenoxy)methyl]-1,3,5-triazine-2,4-diamine
CID 32702957
2-N-(3-methoxyphenyl)-2-N,4-N,4-N-trimethyl-1,3,5-triazine-2,4,6-triamine
CID 80815811
2-methyl-5-(3-nitrophenoxy)pyridine
CID 59712225
2-N,2-N-diethyl-6-(3-iodophenoxy)-1,3,5-triazine-2,4-diamine
CID 80881035
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-6-(3-nitrophenoxy)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,2-N-dimethyl-6-(3-nitrophenoxy)-1,3,5-triazine-2,4-diamine (CID 80870950) is 2-N,2-N-dimethyl-6-(3-nitrophenoxy)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,2-N-dimethyl-6-(3-nitrophenoxy)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,2-N-dimethyl-6-(3-nitrophenoxy)-1,3,5-triazine-2,4-diamine is CN(C)c1nc(N)nc(Oc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-N,2-N-dimethyl-6-(3-nitrophenoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is ISOQROYQRXIEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O3/c1-16(2)10-13-9(12)14-11(15-10)20-8-5-3-4-7(6-8)17(18)19/h3-6H,1-2H3,(H2,12,13,14,15).
What are the key properties of 2-N,2-N-dimethyl-6-(3-nitrophenoxy)-1,3,5-triazine-2,4-diamine?
2-N,2-N-dimethyl-6-(3-nitrophenoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 276.26 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-6-(3-nitrophenoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80870950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).