(1R)-N-chloro-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)ethanamine

C8H12ClN3O — CID 58125492

IUPAC(1R)-N-chloro-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)ethanamine
SMILESC[C@@H](NCl)c1cnn2c1OCCC2
InChIInChI=1S/C8H12ClN3O/c1-6(11-9)7-5-10-12-3-2-4-13-8(7)12/h5-6,11H,2-4H2,1H3/t6-/m1/s1
InChIKeyZTTUFBSVJAVXFF-ZCFIWIBFSA-N
MW201.66 g/mol
LogP1.47
Rot. Bonds2

About (1R)-N-chloro-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)ethanamine

(1R)-N-chloro-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)ethanamine (PubChem CID 58125492) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is (1R)-N-chloro-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)ethanamine.

Molecular Properties

Compound Name(1R)-N-chloro-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)ethanamine
PubChem CID58125492
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC Name(1R)-N-chloro-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)ethanamine
SMILESC[C@@H](NCl)c1cnn2c1OCCC2
InChIInChI=1S/C8H12ClN3O/c1-6(11-9)7-5-10-12-3-2-4-13-8(7)12/h5-6,11H,2-4H2,1H3/t6-/m1/s1
InChIKeyZTTUFBSVJAVXFF-ZCFIWIBFSA-N
XLogP1.47
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-chloro-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)ethanamine?
The IUPAC name of (1R)-N-chloro-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)ethanamine (CID 58125492) is (1R)-N-chloro-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)ethanamine.
What is the SMILES notation for (1R)-N-chloro-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)ethanamine?
The canonical SMILES for (1R)-N-chloro-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)ethanamine is C[C@@H](NCl)c1cnn2c1OCCC2.
What is the InChIKey of (1R)-N-chloro-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)ethanamine?
The InChIKey is ZTTUFBSVJAVXFF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H12ClN3O/c1-6(11-9)7-5-10-12-3-2-4-13-8(7)12/h5-6,11H,2-4H2,1H3/t6-/m1/s1.
What are the key properties of (1R)-N-chloro-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)ethanamine?
(1R)-N-chloro-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)ethanamine has a molecular weight of 201.66 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-chloro-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)ethanamine is sourced from PubChem (CID 58125492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).