N,N-dimethyl-2-nitroethanamine

C4H10N2O2 — CID 46835669

IUPACN,N-dimethyl-2-nitroethanamine
SMILESCN(C)CC[N+](=O)[O-]
InChIInChI=1S/C4H10N2O2/c1-5(2)3-4-6(7)8/h3-4H2,1-2H3
InChIKeyQPESKEUNHNMMOF-UHFFFAOYSA-N
MW118.14 g/mol
LogP-0.18
Rot. Bonds3

About N,N-dimethyl-2-nitroethanamine

N,N-dimethyl-2-nitroethanamine (PubChem CID 46835669) has the molecular formula C4H10N2O2 and a molecular weight of 118.14 g/mol. Its IUPAC name is N,N-dimethyl-2-nitroethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-nitroethanamine
PubChem CID46835669
Molecular FormulaC4H10N2O2
Molecular Weight118.14 g/mol
Exact Mass118.07
IUPAC NameN,N-dimethyl-2-nitroethanamine
SMILESCN(C)CC[N+](=O)[O-]
InChIInChI=1S/C4H10N2O2/c1-5(2)3-4-6(7)8/h3-4H2,1-2H3
InChIKeyQPESKEUNHNMMOF-UHFFFAOYSA-N
XLogP-0.18
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.14
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N,N-dimethyl-2-nitroethanamine?
The IUPAC name of N,N-dimethyl-2-nitroethanamine (CID 46835669) is N,N-dimethyl-2-nitroethanamine.
What is the SMILES notation for N,N-dimethyl-2-nitroethanamine?
The canonical SMILES for N,N-dimethyl-2-nitroethanamine is CN(C)CC[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-2-nitroethanamine?
The InChIKey is QPESKEUNHNMMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O2/c1-5(2)3-4-6(7)8/h3-4H2,1-2H3.
What are the key properties of N,N-dimethyl-2-nitroethanamine?
N,N-dimethyl-2-nitroethanamine has a molecular weight of 118.14 g/mol, XLogP of -0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-nitroethanamine is sourced from PubChem (CID 46835669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).