N-methyl-1-nitropropan-2-amine

C4H10N2O2 — CID 55287440

IUPACN-methyl-1-nitropropan-2-amine
SMILESCNC(C)C[N+](=O)[O-]
InChIInChI=1S/C4H10N2O2/c1-4(5-2)3-6(7)8/h4-5H,3H2,1-2H3
InChIKeyXHZWGAGXHXMFEM-UHFFFAOYSA-N
MW118.14 g/mol
LogP-0.13
Rot. Bonds3

About N-methyl-1-nitropropan-2-amine

N-methyl-1-nitropropan-2-amine (PubChem CID 55287440) has the molecular formula C4H10N2O2 and a molecular weight of 118.14 g/mol. Its IUPAC name is N-methyl-1-nitropropan-2-amine.

Molecular Properties

Compound NameN-methyl-1-nitropropan-2-amine
PubChem CID55287440
Molecular FormulaC4H10N2O2
Molecular Weight118.14 g/mol
Exact Mass118.07
IUPAC NameN-methyl-1-nitropropan-2-amine
SMILESCNC(C)C[N+](=O)[O-]
InChIInChI=1S/C4H10N2O2/c1-4(5-2)3-6(7)8/h4-5H,3H2,1-2H3
InChIKeyXHZWGAGXHXMFEM-UHFFFAOYSA-N
XLogP-0.13
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.14
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
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-methyl-1-nitropropan-2-amine?
The IUPAC name of N-methyl-1-nitropropan-2-amine (CID 55287440) is N-methyl-1-nitropropan-2-amine.
What is the SMILES notation for N-methyl-1-nitropropan-2-amine?
The canonical SMILES for N-methyl-1-nitropropan-2-amine is CNC(C)C[N+](=O)[O-].
What is the InChIKey of N-methyl-1-nitropropan-2-amine?
The InChIKey is XHZWGAGXHXMFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O2/c1-4(5-2)3-6(7)8/h4-5H,3H2,1-2H3.
What are the key properties of N-methyl-1-nitropropan-2-amine?
N-methyl-1-nitropropan-2-amine has a molecular weight of 118.14 g/mol, XLogP of -0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-nitropropan-2-amine is sourced from PubChem (CID 55287440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).