1-N'-methyl-2-nitroethane-1,1-diamine

C3H9N3O2 — CID 19031282

IUPAC1-N'-methyl-2-nitroethane-1,1-diamine
SMILESCNC(N)C[N+](=O)[O-]
InChIInChI=1S/C3H9N3O2/c1-5-3(4)2-6(7)8/h3,5H,2,4H2,1H3
InChIKeyCUHUMGUJAOWGIT-UHFFFAOYSA-N
MW119.12 g/mol
LogP-1.23
Rot. Bonds3

About 1-N'-methyl-2-nitroethane-1,1-diamine

1-N'-methyl-2-nitroethane-1,1-diamine (PubChem CID 19031282) has the molecular formula C3H9N3O2 and a molecular weight of 119.12 g/mol. Its IUPAC name is 1-N'-methyl-2-nitroethane-1,1-diamine.

Molecular Properties

Compound Name1-N'-methyl-2-nitroethane-1,1-diamine
PubChem CID19031282
Molecular FormulaC3H9N3O2
Molecular Weight119.12 g/mol
Exact Mass119.07
IUPAC Name1-N'-methyl-2-nitroethane-1,1-diamine
SMILESCNC(N)C[N+](=O)[O-]
InChIInChI=1S/C3H9N3O2/c1-5-3(4)2-6(7)8/h3,5H,2,4H2,1H3
InChIKeyCUHUMGUJAOWGIT-UHFFFAOYSA-N
XLogP-1.23
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-N'-methyl-2-nitroethane-1,1-diamine?
The IUPAC name of 1-N'-methyl-2-nitroethane-1,1-diamine (CID 19031282) is 1-N'-methyl-2-nitroethane-1,1-diamine.
What is the SMILES notation for 1-N'-methyl-2-nitroethane-1,1-diamine?
The canonical SMILES for 1-N'-methyl-2-nitroethane-1,1-diamine is CNC(N)C[N+](=O)[O-].
What is the InChIKey of 1-N'-methyl-2-nitroethane-1,1-diamine?
The InChIKey is CUHUMGUJAOWGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N3O2/c1-5-3(4)2-6(7)8/h3,5H,2,4H2,1H3.
What are the key properties of 1-N'-methyl-2-nitroethane-1,1-diamine?
1-N'-methyl-2-nitroethane-1,1-diamine has a molecular weight of 119.12 g/mol, XLogP of -1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-methyl-2-nitroethane-1,1-diamine is sourced from PubChem (CID 19031282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).