1-(2,6-dimethyl-4-nitrophenyl)-1-methylguanidine

C10H14N4O2 — CID 57046434

IUPAC1-(2,6-dimethyl-4-nitrophenyl)-1-methylguanidine
SMILES[H]/N=C(\N)N(C)c1c(C)cc([N+](=O)[O-])cc1C
InChIInChI=1S/C10H14N4O2/c1-6-4-8(14(15)16)5-7(2)9(6)13(3)10(11)12/h4-5H,1-3H3,(H3,11,12)
InChIKeyGTMLMNMMCUJYGC-UHFFFAOYSA-N
MW222.25 g/mol
LogP1.54
Rot. Bonds2

About 1-(2,6-dimethyl-4-nitrophenyl)-1-methylguanidine

1-(2,6-dimethyl-4-nitrophenyl)-1-methylguanidine (PubChem CID 57046434) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 1-(2,6-dimethyl-4-nitrophenyl)-1-methylguanidine.

Molecular Properties

Compound Name1-(2,6-dimethyl-4-nitrophenyl)-1-methylguanidine
PubChem CID57046434
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name1-(2,6-dimethyl-4-nitrophenyl)-1-methylguanidine
SMILES[H]/N=C(\N)N(C)c1c(C)cc([N+](=O)[O-])cc1C
InChIInChI=1S/C10H14N4O2/c1-6-4-8(14(15)16)5-7(2)9(6)13(3)10(11)12/h4-5H,1-3H3,(H3,11,12)
InChIKeyGTMLMNMMCUJYGC-UHFFFAOYSA-N
XLogP1.54
TPSA96.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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 1-(2,6-dimethyl-4-nitrophenyl)-1-methylguanidine?
The IUPAC name of 1-(2,6-dimethyl-4-nitrophenyl)-1-methylguanidine (CID 57046434) is 1-(2,6-dimethyl-4-nitrophenyl)-1-methylguanidine.
What is the SMILES notation for 1-(2,6-dimethyl-4-nitrophenyl)-1-methylguanidine?
The canonical SMILES for 1-(2,6-dimethyl-4-nitrophenyl)-1-methylguanidine is [H]/N=C(\N)N(C)c1c(C)cc([N+](=O)[O-])cc1C.
What is the InChIKey of 1-(2,6-dimethyl-4-nitrophenyl)-1-methylguanidine?
The InChIKey is GTMLMNMMCUJYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-6-4-8(14(15)16)5-7(2)9(6)13(3)10(11)12/h4-5H,1-3H3,(H3,11,12).
What are the key properties of 1-(2,6-dimethyl-4-nitrophenyl)-1-methylguanidine?
1-(2,6-dimethyl-4-nitrophenyl)-1-methylguanidine has a molecular weight of 222.25 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-4-nitrophenyl)-1-methylguanidine is sourced from PubChem (CID 57046434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).