3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride

C10H11Cl2NO3S — CID 67569070

IUPAC3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=C(C=CCCl)CSC2CC(=O)N12
InChIInChI=1S/C10H10ClNO3S.ClH/c11-3-1-2-6-5-16-8-4-7(13)12(8)9(6)10(14)15;/h1-2,8H,3-5H2,(H,14,15);1H
InChIKeyWKDPGMSZRNPQGF-UHFFFAOYSA-N
MW296.18 g/mol
LogP1.85
Rot. Bonds3

About 3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride

3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride (PubChem CID 67569070) has the molecular formula C10H11Cl2NO3S and a molecular weight of 296.18 g/mol. Its IUPAC name is 3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
PubChem CID67569070
Molecular FormulaC10H11Cl2NO3S
Molecular Weight296.18 g/mol
Exact Mass294.98
IUPAC Name3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=C(C=CCCl)CSC2CC(=O)N12
InChIInChI=1S/C10H10ClNO3S.ClH/c11-3-1-2-6-5-16-8-4-7(13)12(8)9(6)10(14)15;/h1-2,8H,3-5H2,(H,14,15);1H
InChIKeyWKDPGMSZRNPQGF-UHFFFAOYSA-N
XLogP1.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 51.85
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 3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride?
The IUPAC name of 3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride (CID 67569070) is 3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride?
The canonical SMILES for 3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride is Cl.O=C(O)C1=C(C=CCCl)CSC2CC(=O)N12.
What is the InChIKey of 3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride?
The InChIKey is WKDPGMSZRNPQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3S.ClH/c11-3-1-2-6-5-16-8-4-7(13)12(8)9(6)10(14)15;/h1-2,8H,3-5H2,(H,14,15);1H.
What are the key properties of 3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride?
3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride has a molecular weight of 296.18 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 67569070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).