(2S)-2-(5-nitrothiophen-2-yl)azetidine;hydrochloride

C7H9ClN2O2S — CID 171197068

IUPAC(2S)-2-(5-nitrothiophen-2-yl)azetidine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc([C@@H]2CCN2)s1
InChIInChI=1S/C7H8N2O2S.ClH/c10-9(11)7-2-1-6(12-7)5-3-4-8-5;/h1-2,5,8H,3-4H2;1H/t5-;/m0./s1
InChIKeyOPHLVLAWYNBFOW-JEDNCBNOSA-N
MW220.68 g/mol
LogP2.11
Rot. Bonds2

About (2S)-2-(5-nitrothiophen-2-yl)azetidine;hydrochloride

(2S)-2-(5-nitrothiophen-2-yl)azetidine;hydrochloride (PubChem CID 171197068) has the molecular formula C7H9ClN2O2S and a molecular weight of 220.68 g/mol. Its IUPAC name is (2S)-2-(5-nitrothiophen-2-yl)azetidine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(5-nitrothiophen-2-yl)azetidine;hydrochloride
PubChem CID171197068
Molecular FormulaC7H9ClN2O2S
Molecular Weight220.68 g/mol
Exact Mass220.01
IUPAC Name(2S)-2-(5-nitrothiophen-2-yl)azetidine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc([C@@H]2CCN2)s1
InChIInChI=1S/C7H8N2O2S.ClH/c10-9(11)7-2-1-6(12-7)5-3-4-8-5;/h1-2,5,8H,3-4H2;1H/t5-;/m0./s1
InChIKeyOPHLVLAWYNBFOW-JEDNCBNOSA-N
XLogP2.11
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.68
LogP ≤ 52.11
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'}

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Related Compounds

(3R)-3-(5-nitrothiophen-2-yl)morpholine
CID 130751942
(3S)-3-(5-nitrothiophen-2-yl)morpholine
CID 130747257
(2S)-2-(2-fluoro-5-nitrophenyl)azetidine;hydrochloride
CID 171196811
4-[(2S)-azetidin-2-yl]-2-nitrophenol;hydrochloride
CID 171196666
5-chloro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole
CID 2797171
(S)-cyclopropyl-(5-nitrothiophen-2-yl)methanamine;hydrochloride
CID 171236387
5-nitrothiophen-2-amine;hydrochloride
CID 115008612
(2S)-2-(4-fluoro-3-nitrophenyl)azetidine
CID 55278282
(2S)-2-(3-methyl-4-nitrophenyl)azetidine
CID 130744358
2-(3-methyl-4-nitrophenyl)azetidine
CID 130043332
2,5-bis(5-nitrothiophen-2-yl)thiophene
CID 11046018
(2R)-2-(5-nitrofuran-2-yl)azetidine
CID 55263737

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-nitrothiophen-2-yl)azetidine;hydrochloride?
The IUPAC name of (2S)-2-(5-nitrothiophen-2-yl)azetidine;hydrochloride (CID 171197068) is (2S)-2-(5-nitrothiophen-2-yl)azetidine;hydrochloride.
What is the SMILES notation for (2S)-2-(5-nitrothiophen-2-yl)azetidine;hydrochloride?
The canonical SMILES for (2S)-2-(5-nitrothiophen-2-yl)azetidine;hydrochloride is Cl.O=[N+]([O-])c1ccc([C@@H]2CCN2)s1.
What is the InChIKey of (2S)-2-(5-nitrothiophen-2-yl)azetidine;hydrochloride?
The InChIKey is OPHLVLAWYNBFOW-JEDNCBNOSA-N. The full InChI is InChI=1S/C7H8N2O2S.ClH/c10-9(11)7-2-1-6(12-7)5-3-4-8-5;/h1-2,5,8H,3-4H2;1H/t5-;/m0./s1.
What are the key properties of (2S)-2-(5-nitrothiophen-2-yl)azetidine;hydrochloride?
(2S)-2-(5-nitrothiophen-2-yl)azetidine;hydrochloride has a molecular weight of 220.68 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-nitrothiophen-2-yl)azetidine;hydrochloride is sourced from PubChem (CID 171197068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).