2-(dimethylamino)ethyl nitrate;N-methyl-N-[[methyl(nitro)amino]methyl]nitramide;molecular iodine

C7H18I2N6O7 — CID 160596010

IUPAC2-(dimethylamino)ethyl nitrate;N-methyl-N-[[methyl(nitro)amino]methyl]nitramide;molecular iodine
SMILESCN(C)CCO[N+](=O)[O-].CN(CN(C)[N+](=O)[O-])[N+](=O)[O-].II
InChIInChI=1S/C4H10N2O3.C3H8N4O4.I2/c1-5(2)3-4-9-6(7)8;1-4(6(8)9)3-5(2)7(10)11;1-2/h3-4H2,1-2H3;3H2,1-2H3;
InChIKeyRDQIVDWKXYTTHE-UHFFFAOYSA-N
MW552.06 g/mol
LogP0.72
Rot. Bonds8

About 2-(dimethylamino)ethyl nitrate;N-methyl-N-[[methyl(nitro)amino]methyl]nitramide;molecular iodine

2-(dimethylamino)ethyl nitrate;N-methyl-N-[[methyl(nitro)amino]methyl]nitramide;molecular iodine (PubChem CID 160596010) has the molecular formula C7H18I2N6O7 and a molecular weight of 552.06 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl nitrate;N-methyl-N-[[methyl(nitro)amino]methyl]nitramide;molecular iodine.

Molecular Properties

Compound Name2-(dimethylamino)ethyl nitrate;N-methyl-N-[[methyl(nitro)amino]methyl]nitramide;molecular iodine
PubChem CID160596010
Molecular FormulaC7H18I2N6O7
Molecular Weight552.06 g/mol
Exact Mass551.93
IUPAC Name2-(dimethylamino)ethyl nitrate;N-methyl-N-[[methyl(nitro)amino]methyl]nitramide;molecular iodine
SMILESCN(C)CCO[N+](=O)[O-].CN(CN(C)[N+](=O)[O-])[N+](=O)[O-].II
InChIInChI=1S/C4H10N2O3.C3H8N4O4.I2/c1-5(2)3-4-9-6(7)8;1-4(6(8)9)3-5(2)7(10)11;1-2/h3-4H2,1-2H3;3H2,1-2H3;
InChIKeyRDQIVDWKXYTTHE-UHFFFAOYSA-N
XLogP0.72
TPSA148.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.06
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 2-(dimethylamino)ethyl nitrate;N-methyl-N-[[methyl(nitro)amino]methyl]nitramide;molecular iodine?
The IUPAC name of 2-(dimethylamino)ethyl nitrate;N-methyl-N-[[methyl(nitro)amino]methyl]nitramide;molecular iodine (CID 160596010) is 2-(dimethylamino)ethyl nitrate;N-methyl-N-[[methyl(nitro)amino]methyl]nitramide;molecular iodine.
What is the SMILES notation for 2-(dimethylamino)ethyl nitrate;N-methyl-N-[[methyl(nitro)amino]methyl]nitramide;molecular iodine?
The canonical SMILES for 2-(dimethylamino)ethyl nitrate;N-methyl-N-[[methyl(nitro)amino]methyl]nitramide;molecular iodine is CN(C)CCO[N+](=O)[O-].CN(CN(C)[N+](=O)[O-])[N+](=O)[O-].II.
What is the InChIKey of 2-(dimethylamino)ethyl nitrate;N-methyl-N-[[methyl(nitro)amino]methyl]nitramide;molecular iodine?
The InChIKey is RDQIVDWKXYTTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O3.C3H8N4O4.I2/c1-5(2)3-4-9-6(7)8;1-4(6(8)9)3-5(2)7(10)11;1-2/h3-4H2,1-2H3;3H2,1-2H3;.
What are the key properties of 2-(dimethylamino)ethyl nitrate;N-methyl-N-[[methyl(nitro)amino]methyl]nitramide;molecular iodine?
2-(dimethylamino)ethyl nitrate;N-methyl-N-[[methyl(nitro)amino]methyl]nitramide;molecular iodine has a molecular weight of 552.06 g/mol, XLogP of 0.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl nitrate;N-methyl-N-[[methyl(nitro)amino]methyl]nitramide;molecular iodine is sourced from PubChem (CID 160596010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).