7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride

C8H10Cl2N2O3 — CID 77335900

IUPAC7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
SMILESCl.NC1C(=O)N2C(C(=O)O)=C(Cl)CCC12
InChIInChI=1S/C8H9ClN2O3.ClH/c9-3-1-2-4-5(10)7(12)11(4)6(3)8(13)14;/h4-5H,1-2,10H2,(H,13,14);1H
InChIKeyXLOHMDICJUNQAG-UHFFFAOYSA-N
MW253.08 g/mol
LogP0.28
Rot. Bonds1

About 7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride

7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride (PubChem CID 77335900) has the molecular formula C8H10Cl2N2O3 and a molecular weight of 253.08 g/mol. Its IUPAC name is 7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
PubChem CID77335900
Molecular FormulaC8H10Cl2N2O3
Molecular Weight253.08 g/mol
Exact Mass252.01
IUPAC Name7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
SMILESCl.NC1C(=O)N2C(C(=O)O)=C(Cl)CCC12
InChIInChI=1S/C8H9ClN2O3.ClH/c9-3-1-2-4-5(10)7(12)11(4)6(3)8(13)14;/h4-5H,1-2,10H2,(H,13,14);1H
InChIKeyXLOHMDICJUNQAG-UHFFFAOYSA-N
XLogP0.28
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.08
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 58430297
(7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 57435555
(6R,7S)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57357645
(6R,7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 138654181
7-amino-8-oxo-3-(sulfanylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87653273
(6R,7S)-7-amino-3-methoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 15712683
(6S,7S)-7-amino-3-ethoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56614451
(6S,7S)-7-amino-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57030785
(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate
CID 70139074
6-amino-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 45116197
(6R,7R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 6998927
(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;ethanol;hydrochloride
CID 70137807

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride?
The IUPAC name of 7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride (CID 77335900) is 7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride?
The canonical SMILES for 7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride is Cl.NC1C(=O)N2C(C(=O)O)=C(Cl)CCC12.
What is the InChIKey of 7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride?
The InChIKey is XLOHMDICJUNQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O3.ClH/c9-3-1-2-4-5(10)7(12)11(4)6(3)8(13)14;/h4-5H,1-2,10H2,(H,13,14);1H.
What are the key properties of 7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride?
7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride has a molecular weight of 253.08 g/mol, XLogP of 0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 77335900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).