(5R)-3-nitro-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one

C5H4N2O3S — CID 151964875

IUPAC(5R)-3-nitro-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESO=C1C[C@H]2SC([N+](=O)[O-])=CN12
InChIInChI=1S/C5H4N2O3S/c8-3-1-4-6(3)2-5(11-4)7(9)10/h2,4H,1H2/t4-/m1/s1
InChIKeyTZLCINYWFHTZMF-SCSAIBSYSA-N
MW172.16 g/mol
LogP0.37
Rot. Bonds1

About (5R)-3-nitro-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one

(5R)-3-nitro-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 151964875) has the molecular formula C5H4N2O3S and a molecular weight of 172.16 g/mol. Its IUPAC name is (5R)-3-nitro-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name(5R)-3-nitro-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
PubChem CID151964875
Molecular FormulaC5H4N2O3S
Molecular Weight172.16 g/mol
Exact Mass171.99
IUPAC Name(5R)-3-nitro-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESO=C1C[C@H]2SC([N+](=O)[O-])=CN12
InChIInChI=1S/C5H4N2O3S/c8-3-1-4-6(3)2-5(11-4)7(9)10/h2,4H,1H2/t4-/m1/s1
InChIKeyTZLCINYWFHTZMF-SCSAIBSYSA-N
XLogP0.37
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 50.37
H-Bond Donors ≤ 50
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

(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carbaldehyde
CID 22794887
(6R)-3-(chloromethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 67366303
(6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 67843065
(6R)-8-oxo-4-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 70396333
(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one;hydrobromide
CID 67843069
[(6R)-4-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] carbamate
CID 154507017
[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl formate
CID 88716513
(6R)-3-but-3-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 70391627
(4S,6S)-4-methoxy-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 54504629
2-(5-nitro-2,3-dihydrothiophen-3-yl)acetic acid
CID 89344863
2-methyl-3-nitro-3H-pyrazole-4-thione
CID 174724611
4-amino-1-(2-bromo-6-fluoro-4-nitrophenyl)pyrrolidin-2-one
CID 168700438

Frequently Asked Questions

What is the IUPAC name of (5R)-3-nitro-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of (5R)-3-nitro-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one (CID 151964875) is (5R)-3-nitro-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for (5R)-3-nitro-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for (5R)-3-nitro-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one is O=C1C[C@H]2SC([N+](=O)[O-])=CN12.
What is the InChIKey of (5R)-3-nitro-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is TZLCINYWFHTZMF-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H4N2O3S/c8-3-1-4-6(3)2-5(11-4)7(9)10/h2,4H,1H2/t4-/m1/s1.
What are the key properties of (5R)-3-nitro-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
(5R)-3-nitro-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 172.16 g/mol, XLogP of 0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-nitro-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 151964875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).