(5R)-5-[(Z)-2-bromo-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one

C12H12BrClN2O2 — CID 58452317

IUPAC(5R)-5-[(Z)-2-bromo-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one
SMILESCOc1nc(/C(Br)=C/[C@H]2CCC(=O)N2)ccc1Cl
InChIInChI=1S/C12H12BrClN2O2/c1-18-12-9(14)3-4-10(16-12)8(13)6-7-2-5-11(17)15-7/h3-4,6-7H,2,5H2,1H3,(H,15,17)/b8-6-/t7-/m1/s1
InChIKeyAPXFLYUOKPHMAH-QHRPWQPMSA-N
MW331.60 g/mol
LogP2.76
Rot. Bonds3

About (5R)-5-[(Z)-2-bromo-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one

(5R)-5-[(Z)-2-bromo-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one (PubChem CID 58452317) has the molecular formula C12H12BrClN2O2 and a molecular weight of 331.60 g/mol. Its IUPAC name is (5R)-5-[(Z)-2-bromo-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(Z)-2-bromo-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one
PubChem CID58452317
Molecular FormulaC12H12BrClN2O2
Molecular Weight331.60 g/mol
Exact Mass329.98
IUPAC Name(5R)-5-[(Z)-2-bromo-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one
SMILESCOc1nc(/C(Br)=C/[C@H]2CCC(=O)N2)ccc1Cl
InChIInChI=1S/C12H12BrClN2O2/c1-18-12-9(14)3-4-10(16-12)8(13)6-7-2-5-11(17)15-7/h3-4,6-7H,2,5H2,1H3,(H,15,17)/b8-6-/t7-/m1/s1
InChIKeyAPXFLYUOKPHMAH-QHRPWQPMSA-N
XLogP2.76
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.60
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(Z)-2-bromo-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(Z)-2-bromo-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one (CID 58452317) is (5R)-5-[(Z)-2-bromo-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(Z)-2-bromo-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(Z)-2-bromo-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one is COc1nc(/C(Br)=C/[C@H]2CCC(=O)N2)ccc1Cl.
What is the InChIKey of (5R)-5-[(Z)-2-bromo-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one?
The InChIKey is APXFLYUOKPHMAH-QHRPWQPMSA-N. The full InChI is InChI=1S/C12H12BrClN2O2/c1-18-12-9(14)3-4-10(16-12)8(13)6-7-2-5-11(17)15-7/h3-4,6-7H,2,5H2,1H3,(H,15,17)/b8-6-/t7-/m1/s1.
What are the key properties of (5R)-5-[(Z)-2-bromo-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one?
(5R)-5-[(Z)-2-bromo-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one has a molecular weight of 331.60 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(Z)-2-bromo-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one is sourced from PubChem (CID 58452317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).