4-(2-bromoethyl)-1-(6-chloro-2,2-dimethylchromen-4-yl)piperazin-2-one

C17H20BrClN2O2 — CID 139980062

IUPAC4-(2-bromoethyl)-1-(6-chloro-2,2-dimethylchromen-4-yl)piperazin-2-one
SMILESCC1(C)C=C(N2CCN(CCBr)CC2=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C17H20BrClN2O2/c1-17(2)10-14(13-9-12(19)3-4-15(13)23-17)21-8-7-20(6-5-18)11-16(21)22/h3-4,9-10H,5-8,11H2,1-2H3
InChIKeyJLJJLISLEGBNJJ-UHFFFAOYSA-N
MW399.72 g/mol
LogP3.39
Rot. Bonds3

About 4-(2-bromoethyl)-1-(6-chloro-2,2-dimethylchromen-4-yl)piperazin-2-one

4-(2-bromoethyl)-1-(6-chloro-2,2-dimethylchromen-4-yl)piperazin-2-one (PubChem CID 139980062) has the molecular formula C17H20BrClN2O2 and a molecular weight of 399.72 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-(6-chloro-2,2-dimethylchromen-4-yl)piperazin-2-one.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-(6-chloro-2,2-dimethylchromen-4-yl)piperazin-2-one
PubChem CID139980062
Molecular FormulaC17H20BrClN2O2
Molecular Weight399.72 g/mol
Exact Mass398.04
IUPAC Name4-(2-bromoethyl)-1-(6-chloro-2,2-dimethylchromen-4-yl)piperazin-2-one
SMILESCC1(C)C=C(N2CCN(CCBr)CC2=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C17H20BrClN2O2/c1-17(2)10-14(13-9-12(19)3-4-15(13)23-17)21-8-7-20(6-5-18)11-16(21)22/h3-4,9-10H,5-8,11H2,1-2H3
InChIKeyJLJJLISLEGBNJJ-UHFFFAOYSA-N
XLogP3.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.72
LogP ≤ 53.39
H-Bond Donors ≤ 50
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 4-(2-bromoethyl)-1-(6-chloro-2,2-dimethylchromen-4-yl)piperazin-2-one?
The IUPAC name of 4-(2-bromoethyl)-1-(6-chloro-2,2-dimethylchromen-4-yl)piperazin-2-one (CID 139980062) is 4-(2-bromoethyl)-1-(6-chloro-2,2-dimethylchromen-4-yl)piperazin-2-one.
What is the SMILES notation for 4-(2-bromoethyl)-1-(6-chloro-2,2-dimethylchromen-4-yl)piperazin-2-one?
The canonical SMILES for 4-(2-bromoethyl)-1-(6-chloro-2,2-dimethylchromen-4-yl)piperazin-2-one is CC1(C)C=C(N2CCN(CCBr)CC2=O)c2cc(Cl)ccc2O1.
What is the InChIKey of 4-(2-bromoethyl)-1-(6-chloro-2,2-dimethylchromen-4-yl)piperazin-2-one?
The InChIKey is JLJJLISLEGBNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrClN2O2/c1-17(2)10-14(13-9-12(19)3-4-15(13)23-17)21-8-7-20(6-5-18)11-16(21)22/h3-4,9-10H,5-8,11H2,1-2H3.
What are the key properties of 4-(2-bromoethyl)-1-(6-chloro-2,2-dimethylchromen-4-yl)piperazin-2-one?
4-(2-bromoethyl)-1-(6-chloro-2,2-dimethylchromen-4-yl)piperazin-2-one has a molecular weight of 399.72 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-(6-chloro-2,2-dimethylchromen-4-yl)piperazin-2-one is sourced from PubChem (CID 139980062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).