1-(diethylamino)-2-methyl-2-nitropropane-1,3-diol

C8H18N2O4 — CID 87954198

IUPAC1-(diethylamino)-2-methyl-2-nitropropane-1,3-diol
SMILESCCN(CC)C(O)C(C)(CO)[N+](=O)[O-]
InChIInChI=1S/C8H18N2O4/c1-4-9(5-2)7(12)8(3,6-11)10(13)14/h7,11-12H,4-6H2,1-3H3
InChIKeyVOEYCGVNKXQOJJ-UHFFFAOYSA-N
MW206.24 g/mol
LogP-0.33
Rot. Bonds6

About 1-(diethylamino)-2-methyl-2-nitropropane-1,3-diol

1-(diethylamino)-2-methyl-2-nitropropane-1,3-diol (PubChem CID 87954198) has the molecular formula C8H18N2O4 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-(diethylamino)-2-methyl-2-nitropropane-1,3-diol.

Molecular Properties

Compound Name1-(diethylamino)-2-methyl-2-nitropropane-1,3-diol
PubChem CID87954198
Molecular FormulaC8H18N2O4
Molecular Weight206.24 g/mol
Exact Mass206.13
IUPAC Name1-(diethylamino)-2-methyl-2-nitropropane-1,3-diol
SMILESCCN(CC)C(O)C(C)(CO)[N+](=O)[O-]
InChIInChI=1S/C8H18N2O4/c1-4-9(5-2)7(12)8(3,6-11)10(13)14/h7,11-12H,4-6H2,1-3H3
InChIKeyVOEYCGVNKXQOJJ-UHFFFAOYSA-N
XLogP-0.33
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-(diethylamino)-2-methyl-2-nitropropane-1,3-diol?
The IUPAC name of 1-(diethylamino)-2-methyl-2-nitropropane-1,3-diol (CID 87954198) is 1-(diethylamino)-2-methyl-2-nitropropane-1,3-diol.
What is the SMILES notation for 1-(diethylamino)-2-methyl-2-nitropropane-1,3-diol?
The canonical SMILES for 1-(diethylamino)-2-methyl-2-nitropropane-1,3-diol is CCN(CC)C(O)C(C)(CO)[N+](=O)[O-].
What is the InChIKey of 1-(diethylamino)-2-methyl-2-nitropropane-1,3-diol?
The InChIKey is VOEYCGVNKXQOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O4/c1-4-9(5-2)7(12)8(3,6-11)10(13)14/h7,11-12H,4-6H2,1-3H3.
What are the key properties of 1-(diethylamino)-2-methyl-2-nitropropane-1,3-diol?
1-(diethylamino)-2-methyl-2-nitropropane-1,3-diol has a molecular weight of 206.24 g/mol, XLogP of -0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)-2-methyl-2-nitropropane-1,3-diol is sourced from PubChem (CID 87954198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).