methyl 7-amino-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate;hydrochloride

C11H16ClNO4 — CID 66666059

IUPACmethyl 7-amino-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate;hydrochloride
SMILESCOC(=O)C1C2CCC(C(=O)C(=O)C2)C1N.Cl
InChIInChI=1S/C11H15NO4.ClH/c1-16-11(15)8-5-2-3-6(9(8)12)10(14)7(13)4-5;/h5-6,8-9H,2-4,12H2,1H3;1H
InChIKeyQTBPEIHABJWDFV-UHFFFAOYSA-N
MW261.70 g/mol
LogP0.09
Rot. Bonds1

About methyl 7-amino-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate;hydrochloride

methyl 7-amino-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate;hydrochloride (PubChem CID 66666059) has the molecular formula C11H16ClNO4 and a molecular weight of 261.70 g/mol. Its IUPAC name is methyl 7-amino-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 7-amino-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate;hydrochloride
PubChem CID66666059
Molecular FormulaC11H16ClNO4
Molecular Weight261.70 g/mol
Exact Mass261.08
IUPAC Namemethyl 7-amino-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate;hydrochloride
SMILESCOC(=O)C1C2CCC(C(=O)C(=O)C2)C1N.Cl
InChIInChI=1S/C11H15NO4.ClH/c1-16-11(15)8-5-2-3-6(9(8)12)10(14)7(13)4-5;/h5-6,8-9H,2-4,12H2,1H3;1H
InChIKeyQTBPEIHABJWDFV-UHFFFAOYSA-N
XLogP0.09
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.70
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-amino-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate;hydrochloride?
The IUPAC name of methyl 7-amino-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate;hydrochloride (CID 66666059) is methyl 7-amino-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate;hydrochloride.
What is the SMILES notation for methyl 7-amino-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate;hydrochloride?
The canonical SMILES for methyl 7-amino-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate;hydrochloride is COC(=O)C1C2CCC(C(=O)C(=O)C2)C1N.Cl.
What is the InChIKey of methyl 7-amino-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate;hydrochloride?
The InChIKey is QTBPEIHABJWDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4.ClH/c1-16-11(15)8-5-2-3-6(9(8)12)10(14)7(13)4-5;/h5-6,8-9H,2-4,12H2,1H3;1H.
What are the key properties of methyl 7-amino-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate;hydrochloride?
methyl 7-amino-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate;hydrochloride has a molecular weight of 261.70 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate;hydrochloride is sourced from PubChem (CID 66666059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).