N,N-dimethyl-2-nitrobut-1-en-1-amine

C6H12N2O2 — CID 118006039

IUPACN,N-dimethyl-2-nitrobut-1-en-1-amine
SMILESCCC(=CN(C)C)[N+](=O)[O-]
InChIInChI=1S/C6H12N2O2/c1-4-6(8(9)10)5-7(2)3/h5H,4H2,1-3H3
InChIKeyXOBPIGYGFHJOSP-UHFFFAOYSA-N
MW144.17 g/mol
LogP1.08
Rot. Bonds3

About N,N-dimethyl-2-nitrobut-1-en-1-amine

N,N-dimethyl-2-nitrobut-1-en-1-amine (PubChem CID 118006039) has the molecular formula C6H12N2O2 and a molecular weight of 144.17 g/mol. Its IUPAC name is N,N-dimethyl-2-nitrobut-1-en-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-2-nitrobut-1-en-1-amine
PubChem CID118006039
Molecular FormulaC6H12N2O2
Molecular Weight144.17 g/mol
Exact Mass144.09
IUPAC NameN,N-dimethyl-2-nitrobut-1-en-1-amine
SMILESCCC(=CN(C)C)[N+](=O)[O-]
InChIInChI=1S/C6H12N2O2/c1-4-6(8(9)10)5-7(2)3/h5H,4H2,1-3H3
InChIKeyXOBPIGYGFHJOSP-UHFFFAOYSA-N
XLogP1.08
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.08
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'}

Analyze N,N-dimethyl-2-nitrobut-1-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-nitrobut-1-en-1-amine?
The IUPAC name of N,N-dimethyl-2-nitrobut-1-en-1-amine (CID 118006039) is N,N-dimethyl-2-nitrobut-1-en-1-amine.
What is the SMILES notation for N,N-dimethyl-2-nitrobut-1-en-1-amine?
The canonical SMILES for N,N-dimethyl-2-nitrobut-1-en-1-amine is CCC(=CN(C)C)[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-2-nitrobut-1-en-1-amine?
The InChIKey is XOBPIGYGFHJOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2/c1-4-6(8(9)10)5-7(2)3/h5H,4H2,1-3H3.
What are the key properties of N,N-dimethyl-2-nitrobut-1-en-1-amine?
N,N-dimethyl-2-nitrobut-1-en-1-amine has a molecular weight of 144.17 g/mol, XLogP of 1.08, 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-nitrobut-1-en-1-amine is sourced from PubChem (CID 118006039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).