6,6-dimethyl-1-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine;hydrochloride

C11H15ClN6O2 — CID 3065982

IUPAC6,6-dimethyl-1-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCC1(C)N=C(N)N=C(N)N1c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C11H14N6O2.ClH/c1-11(2)15-9(12)14-10(13)16(11)7-3-5-8(6-4-7)17(18)19;/h3-6H,1-2H3,(H4,12,13,14,15);1H
InChIKeyZZXAPIGFAFEHTQ-UHFFFAOYSA-N
MW298.73 g/mol
LogP1.20
Rot. Bonds2

About 6,6-dimethyl-1-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine;hydrochloride

6,6-dimethyl-1-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 3065982) has the molecular formula C11H15ClN6O2 and a molecular weight of 298.73 g/mol. Its IUPAC name is 6,6-dimethyl-1-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name6,6-dimethyl-1-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine;hydrochloride
PubChem CID3065982
Molecular FormulaC11H15ClN6O2
Molecular Weight298.73 g/mol
Exact Mass298.09
IUPAC Name6,6-dimethyl-1-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCC1(C)N=C(N)N=C(N)N1c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C11H14N6O2.ClH/c1-11(2)15-9(12)14-10(13)16(11)7-3-5-8(6-4-7)17(18)19;/h3-6H,1-2H3,(H4,12,13,14,15);1H
InChIKeyZZXAPIGFAFEHTQ-UHFFFAOYSA-N
XLogP1.20
TPSA123.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 51.20
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine;hydrochloride?
The IUPAC name of 6,6-dimethyl-1-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine;hydrochloride (CID 3065982) is 6,6-dimethyl-1-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine;hydrochloride.
What is the SMILES notation for 6,6-dimethyl-1-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine;hydrochloride?
The canonical SMILES for 6,6-dimethyl-1-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine;hydrochloride is CC1(C)N=C(N)N=C(N)N1c1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of 6,6-dimethyl-1-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine;hydrochloride?
The InChIKey is ZZXAPIGFAFEHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2.ClH/c1-11(2)15-9(12)14-10(13)16(11)7-3-5-8(6-4-7)17(18)19;/h3-6H,1-2H3,(H4,12,13,14,15);1H.
What are the key properties of 6,6-dimethyl-1-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine;hydrochloride?
6,6-dimethyl-1-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 298.73 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 3065982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).