4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide

C13H22ClN3O2 — CID 143790134

IUPAC4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide
SMILESNC(=O)C1CCCCC2CCN(CCCl)C(=O)NC21
InChIInChI=1S/C13H22ClN3O2/c14-6-8-17-7-5-9-3-1-2-4-10(12(15)18)11(9)16-13(17)19/h9-11H,1-8H2,(H2,15,18)(H,16,19)
InChIKeyXEPGNDUAFGIUFY-UHFFFAOYSA-N
MW287.79 g/mol
LogP1.30
Rot. Bonds3

About 4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide

4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide (PubChem CID 143790134) has the molecular formula C13H22ClN3O2 and a molecular weight of 287.79 g/mol. Its IUPAC name is 4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide.

Molecular Properties

Compound Name4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide
PubChem CID143790134
Molecular FormulaC13H22ClN3O2
Molecular Weight287.79 g/mol
Exact Mass287.14
IUPAC Name4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide
SMILESNC(=O)C1CCCCC2CCN(CCCl)C(=O)NC21
InChIInChI=1S/C13H22ClN3O2/c14-6-8-17-7-5-9-3-1-2-4-10(12(15)18)11(9)16-13(17)19/h9-11H,1-8H2,(H2,15,18)(H,16,19)
InChIKeyXEPGNDUAFGIUFY-UHFFFAOYSA-N
XLogP1.30
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide?
The IUPAC name of 4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide (CID 143790134) is 4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide.
What is the SMILES notation for 4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide?
The canonical SMILES for 4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide is NC(=O)C1CCCCC2CCN(CCCl)C(=O)NC21.
What is the InChIKey of 4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide?
The InChIKey is XEPGNDUAFGIUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2/c14-6-8-17-7-5-9-3-1-2-4-10(12(15)18)11(9)16-13(17)19/h9-11H,1-8H2,(H2,15,18)(H,16,19).
What are the key properties of 4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide?
4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide has a molecular weight of 287.79 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide is sourced from PubChem (CID 143790134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).