1-[(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethylpyridin-2-one

C12H11BrN2OS — CID 909653

IUPAC1-[(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethylpyridin-2-one
SMILESCc1cc(C)n(N=Cc2ccc(Br)s2)c(=O)c1
InChIInChI=1S/C12H11BrN2OS/c1-8-5-9(2)15(12(16)6-8)14-7-10-3-4-11(13)17-10/h3-7H,1-2H3
InChIKeyNFVQUURTNKLGFD-UHFFFAOYSA-N
MW311.20 g/mol
LogP3.17
Rot. Bonds2

About 1-[(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethylpyridin-2-one

1-[(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethylpyridin-2-one (PubChem CID 909653) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethylpyridin-2-one.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethylpyridin-2-one
PubChem CID909653
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name1-[(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethylpyridin-2-one
SMILESCc1cc(C)n(N=Cc2ccc(Br)s2)c(=O)c1
InChIInChI=1S/C12H11BrN2OS/c1-8-5-9(2)15(12(16)6-8)14-7-10-3-4-11(13)17-10/h3-7H,1-2H3
InChIKeyNFVQUURTNKLGFD-UHFFFAOYSA-N
XLogP3.17
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethylpyridin-2-one?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethylpyridin-2-one (CID 909653) is 1-[(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethylpyridin-2-one.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethylpyridin-2-one?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethylpyridin-2-one is Cc1cc(C)n(N=Cc2ccc(Br)s2)c(=O)c1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethylpyridin-2-one?
The InChIKey is NFVQUURTNKLGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2OS/c1-8-5-9(2)15(12(16)6-8)14-7-10-3-4-11(13)17-10/h3-7H,1-2H3.
What are the key properties of 1-[(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethylpyridin-2-one?
1-[(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethylpyridin-2-one has a molecular weight of 311.20 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethylpyridin-2-one is sourced from PubChem (CID 909653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).