2-methyl-3-(methylamino)-2-nitropropan-1-ol

C5H12N2O3 — CID 55286841

IUPAC2-methyl-3-(methylamino)-2-nitropropan-1-ol
SMILESCNCC(C)(CO)[N+](=O)[O-]
InChIInChI=1S/C5H12N2O3/c1-5(4-8,3-6-2)7(9)10/h6,8H,3-4H2,1-2H3
InChIKeyISBADNVTAIMOKT-UHFFFAOYSA-N
MW148.16 g/mol
LogP-0.77
Rot. Bonds4

About 2-methyl-3-(methylamino)-2-nitropropan-1-ol

2-methyl-3-(methylamino)-2-nitropropan-1-ol (PubChem CID 55286841) has the molecular formula C5H12N2O3 and a molecular weight of 148.16 g/mol. Its IUPAC name is 2-methyl-3-(methylamino)-2-nitropropan-1-ol.

Molecular Properties

Compound Name2-methyl-3-(methylamino)-2-nitropropan-1-ol
PubChem CID55286841
Molecular FormulaC5H12N2O3
Molecular Weight148.16 g/mol
Exact Mass148.08
IUPAC Name2-methyl-3-(methylamino)-2-nitropropan-1-ol
SMILESCNCC(C)(CO)[N+](=O)[O-]
InChIInChI=1S/C5H12N2O3/c1-5(4-8,3-6-2)7(9)10/h6,8H,3-4H2,1-2H3
InChIKeyISBADNVTAIMOKT-UHFFFAOYSA-N
XLogP-0.77
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-methyl-3-(methylamino)-2-nitropropan-1-ol?
The IUPAC name of 2-methyl-3-(methylamino)-2-nitropropan-1-ol (CID 55286841) is 2-methyl-3-(methylamino)-2-nitropropan-1-ol.
What is the SMILES notation for 2-methyl-3-(methylamino)-2-nitropropan-1-ol?
The canonical SMILES for 2-methyl-3-(methylamino)-2-nitropropan-1-ol is CNCC(C)(CO)[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-(methylamino)-2-nitropropan-1-ol?
The InChIKey is ISBADNVTAIMOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O3/c1-5(4-8,3-6-2)7(9)10/h6,8H,3-4H2,1-2H3.
What are the key properties of 2-methyl-3-(methylamino)-2-nitropropan-1-ol?
2-methyl-3-(methylamino)-2-nitropropan-1-ol has a molecular weight of 148.16 g/mol, XLogP of -0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(methylamino)-2-nitropropan-1-ol is sourced from PubChem (CID 55286841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).