(1-tert-butyl-3-nitroazetidin-3-yl)methanol;hydrochloride

C8H17ClN2O3 — CID 19010110

IUPAC(1-tert-butyl-3-nitroazetidin-3-yl)methanol;hydrochloride
SMILESCC(C)(C)N1CC(CO)([N+](=O)[O-])C1.Cl
InChIInChI=1S/C8H16N2O3.ClH/c1-7(2,3)9-4-8(5-9,6-11)10(12)13;/h11H,4-6H2,1-3H3;1H
InChIKeyHKWZQMUCWKKUHO-UHFFFAOYSA-N
MW224.69 g/mol
LogP0.53
Rot. Bonds2

About (1-tert-butyl-3-nitroazetidin-3-yl)methanol;hydrochloride

(1-tert-butyl-3-nitroazetidin-3-yl)methanol;hydrochloride (PubChem CID 19010110) has the molecular formula C8H17ClN2O3 and a molecular weight of 224.69 g/mol. Its IUPAC name is (1-tert-butyl-3-nitroazetidin-3-yl)methanol;hydrochloride.

Molecular Properties

Compound Name(1-tert-butyl-3-nitroazetidin-3-yl)methanol;hydrochloride
PubChem CID19010110
Molecular FormulaC8H17ClN2O3
Molecular Weight224.69 g/mol
Exact Mass224.09
IUPAC Name(1-tert-butyl-3-nitroazetidin-3-yl)methanol;hydrochloride
SMILESCC(C)(C)N1CC(CO)([N+](=O)[O-])C1.Cl
InChIInChI=1S/C8H16N2O3.ClH/c1-7(2,3)9-4-8(5-9,6-11)10(12)13;/h11H,4-6H2,1-3H3;1H
InChIKeyHKWZQMUCWKKUHO-UHFFFAOYSA-N
XLogP0.53
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 50.53
H-Bond Donors ≤ 51
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'}

Analyze (1-tert-butyl-3-nitroazetidin-3-yl)methanol;hydrochloride 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 (1-tert-butyl-3-nitroazetidin-3-yl)methanol;hydrochloride?
The IUPAC name of (1-tert-butyl-3-nitroazetidin-3-yl)methanol;hydrochloride (CID 19010110) is (1-tert-butyl-3-nitroazetidin-3-yl)methanol;hydrochloride.
What is the SMILES notation for (1-tert-butyl-3-nitroazetidin-3-yl)methanol;hydrochloride?
The canonical SMILES for (1-tert-butyl-3-nitroazetidin-3-yl)methanol;hydrochloride is CC(C)(C)N1CC(CO)([N+](=O)[O-])C1.Cl.
What is the InChIKey of (1-tert-butyl-3-nitroazetidin-3-yl)methanol;hydrochloride?
The InChIKey is HKWZQMUCWKKUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3.ClH/c1-7(2,3)9-4-8(5-9,6-11)10(12)13;/h11H,4-6H2,1-3H3;1H.
What are the key properties of (1-tert-butyl-3-nitroazetidin-3-yl)methanol;hydrochloride?
(1-tert-butyl-3-nitroazetidin-3-yl)methanol;hydrochloride has a molecular weight of 224.69 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-3-nitroazetidin-3-yl)methanol;hydrochloride is sourced from PubChem (CID 19010110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).