3-bromo-5-butanoyl-6-[(Z)-2-(dimethylamino)ethenyl]-1H-pyridin-2-one

C13H17BrN2O2 — CID 10425702

IUPAC3-bromo-5-butanoyl-6-[(Z)-2-(dimethylamino)ethenyl]-1H-pyridin-2-one
SMILESCCCC(=O)c1cc(Br)c(=O)[nH]c1/C=C\N(C)C
InChIInChI=1S/C13H17BrN2O2/c1-4-5-12(17)9-8-10(14)13(18)15-11(9)6-7-16(2)3/h6-8H,4-5H2,1-3H3,(H,15,18)/b7-6-
InChIKeyZKTNXUFCRFBOCM-SREVYHEPSA-N
MW313.20 g/mol
LogP2.65
Rot. Bonds5

About 3-bromo-5-butanoyl-6-[(Z)-2-(dimethylamino)ethenyl]-1H-pyridin-2-one

3-bromo-5-butanoyl-6-[(Z)-2-(dimethylamino)ethenyl]-1H-pyridin-2-one (PubChem CID 10425702) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.20 g/mol. Its IUPAC name is 3-bromo-5-butanoyl-6-[(Z)-2-(dimethylamino)ethenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-bromo-5-butanoyl-6-[(Z)-2-(dimethylamino)ethenyl]-1H-pyridin-2-one
PubChem CID10425702
Molecular FormulaC13H17BrN2O2
Molecular Weight313.20 g/mol
Exact Mass312.05
IUPAC Name3-bromo-5-butanoyl-6-[(Z)-2-(dimethylamino)ethenyl]-1H-pyridin-2-one
SMILESCCCC(=O)c1cc(Br)c(=O)[nH]c1/C=C\N(C)C
InChIInChI=1S/C13H17BrN2O2/c1-4-5-12(17)9-8-10(14)13(18)15-11(9)6-7-16(2)3/h6-8H,4-5H2,1-3H3,(H,15,18)/b7-6-
InChIKeyZKTNXUFCRFBOCM-SREVYHEPSA-N
XLogP2.65
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-butanoyl-6-[(Z)-2-(dimethylamino)ethenyl]-1H-pyridin-2-one?
The IUPAC name of 3-bromo-5-butanoyl-6-[(Z)-2-(dimethylamino)ethenyl]-1H-pyridin-2-one (CID 10425702) is 3-bromo-5-butanoyl-6-[(Z)-2-(dimethylamino)ethenyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-bromo-5-butanoyl-6-[(Z)-2-(dimethylamino)ethenyl]-1H-pyridin-2-one?
The canonical SMILES for 3-bromo-5-butanoyl-6-[(Z)-2-(dimethylamino)ethenyl]-1H-pyridin-2-one is CCCC(=O)c1cc(Br)c(=O)[nH]c1/C=C\N(C)C.
What is the InChIKey of 3-bromo-5-butanoyl-6-[(Z)-2-(dimethylamino)ethenyl]-1H-pyridin-2-one?
The InChIKey is ZKTNXUFCRFBOCM-SREVYHEPSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-4-5-12(17)9-8-10(14)13(18)15-11(9)6-7-16(2)3/h6-8H,4-5H2,1-3H3,(H,15,18)/b7-6-.
What are the key properties of 3-bromo-5-butanoyl-6-[(Z)-2-(dimethylamino)ethenyl]-1H-pyridin-2-one?
3-bromo-5-butanoyl-6-[(Z)-2-(dimethylamino)ethenyl]-1H-pyridin-2-one has a molecular weight of 313.20 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-butanoyl-6-[(Z)-2-(dimethylamino)ethenyl]-1H-pyridin-2-one is sourced from PubChem (CID 10425702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).