1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile

C13H10BrN3OS — CID 6873717

IUPAC1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCc1cc(C)n(/N=C/c2ccc(Br)s2)c(=O)c1C#N
InChIInChI=1S/C13H10BrN3OS/c1-8-5-9(2)17(13(18)11(8)6-15)16-7-10-3-4-12(14)19-10/h3-5,7H,1-2H3/b16-7+
InChIKeyZNJWAJQIMLKMSR-FRKPEAEDSA-N
MW336.21 g/mol
LogP3.04
Rot. Bonds2

About 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile

1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 6873717) has the molecular formula C13H10BrN3OS and a molecular weight of 336.21 g/mol. Its IUPAC name is 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
PubChem CID6873717
Molecular FormulaC13H10BrN3OS
Molecular Weight336.21 g/mol
Exact Mass334.97
IUPAC Name1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCc1cc(C)n(/N=C/c2ccc(Br)s2)c(=O)c1C#N
InChIInChI=1S/C13H10BrN3OS/c1-8-5-9(2)17(13(18)11(8)6-15)16-7-10-3-4-12(14)19-10/h3-5,7H,1-2H3/b16-7+
InChIKeyZNJWAJQIMLKMSR-FRKPEAEDSA-N
XLogP3.04
TPSA58.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(E)-(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile (CID 6873717) is 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile is Cc1cc(C)n(/N=C/c2ccc(Br)s2)c(=O)c1C#N.
What is the InChIKey of 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The InChIKey is ZNJWAJQIMLKMSR-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H10BrN3OS/c1-8-5-9(2)17(13(18)11(8)6-15)16-7-10-3-4-12(14)19-10/h3-5,7H,1-2H3/b16-7+.
What are the key properties of 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 336.21 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6873717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).