(6R)-4-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride

C8H9BrClNO3S — CID 70387222

IUPAC(6R)-4-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=CN2C(=O)C[C@H]2SC1CBr
InChIInChI=1S/C8H8BrNO3S.ClH/c9-2-5-4(8(12)13)3-10-6(11)1-7(10)14-5;/h3,5,7H,1-2H2,(H,12,13);1H/t5?,7-;/m1./s1
InChIKeyOXMJOJMFBIQBBM-YMGGJHBGSA-N
MW314.59 g/mol
LogP1.45
Rot. Bonds2

About (6R)-4-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride

(6R)-4-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride (PubChem CID 70387222) has the molecular formula C8H9BrClNO3S and a molecular weight of 314.59 g/mol. Its IUPAC name is (6R)-4-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(6R)-4-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride
PubChem CID70387222
Molecular FormulaC8H9BrClNO3S
Molecular Weight314.59 g/mol
Exact Mass312.92
IUPAC Name(6R)-4-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=CN2C(=O)C[C@H]2SC1CBr
InChIInChI=1S/C8H8BrNO3S.ClH/c9-2-5-4(8(12)13)3-10-6(11)1-7(10)14-5;/h3,5,7H,1-2H2,(H,12,13);1H/t5?,7-;/m1./s1
InChIKeyOXMJOJMFBIQBBM-YMGGJHBGSA-N
XLogP1.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.59
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride?
The IUPAC name of (6R)-4-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride (CID 70387222) is (6R)-4-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (6R)-4-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride?
The canonical SMILES for (6R)-4-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1=CN2C(=O)C[C@H]2SC1CBr.
What is the InChIKey of (6R)-4-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride?
The InChIKey is OXMJOJMFBIQBBM-YMGGJHBGSA-N. The full InChI is InChI=1S/C8H8BrNO3S.ClH/c9-2-5-4(8(12)13)3-10-6(11)1-7(10)14-5;/h3,5,7H,1-2H2,(H,12,13);1H/t5?,7-;/m1./s1.
What are the key properties of (6R)-4-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride?
(6R)-4-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride has a molecular weight of 314.59 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 70387222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).