3-[(5-bromothiophen-2-yl)methylamino]pyridine-4-carbonitrile

C11H8BrN3S — CID 114287628

IUPAC3-[(5-bromothiophen-2-yl)methylamino]pyridine-4-carbonitrile
SMILESN#Cc1ccncc1NCc1ccc(Br)s1
InChIInChI=1S/C11H8BrN3S/c12-11-2-1-9(16-11)6-15-10-7-14-4-3-8(10)5-13/h1-4,7,15H,6H2
InChIKeyOLIBBVDWKFZLAR-UHFFFAOYSA-N
MW294.18 g/mol
LogP3.39
Rot. Bonds3

About 3-[(5-bromothiophen-2-yl)methylamino]pyridine-4-carbonitrile

3-[(5-bromothiophen-2-yl)methylamino]pyridine-4-carbonitrile (PubChem CID 114287628) has the molecular formula C11H8BrN3S and a molecular weight of 294.18 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)methylamino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)methylamino]pyridine-4-carbonitrile
PubChem CID114287628
Molecular FormulaC11H8BrN3S
Molecular Weight294.18 g/mol
Exact Mass292.96
IUPAC Name3-[(5-bromothiophen-2-yl)methylamino]pyridine-4-carbonitrile
SMILESN#Cc1ccncc1NCc1ccc(Br)s1
InChIInChI=1S/C11H8BrN3S/c12-11-2-1-9(16-11)6-15-10-7-14-4-3-8(10)5-13/h1-4,7,15H,6H2
InChIKeyOLIBBVDWKFZLAR-UHFFFAOYSA-N
XLogP3.39
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-2-yl)methylamino]pyridine-4-carbonitrile?
The IUPAC name of 3-[(5-bromothiophen-2-yl)methylamino]pyridine-4-carbonitrile (CID 114287628) is 3-[(5-bromothiophen-2-yl)methylamino]pyridine-4-carbonitrile.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)methylamino]pyridine-4-carbonitrile?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)methylamino]pyridine-4-carbonitrile is N#Cc1ccncc1NCc1ccc(Br)s1.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)methylamino]pyridine-4-carbonitrile?
The InChIKey is OLIBBVDWKFZLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3S/c12-11-2-1-9(16-11)6-15-10-7-14-4-3-8(10)5-13/h1-4,7,15H,6H2.
What are the key properties of 3-[(5-bromothiophen-2-yl)methylamino]pyridine-4-carbonitrile?
3-[(5-bromothiophen-2-yl)methylamino]pyridine-4-carbonitrile has a molecular weight of 294.18 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)methylamino]pyridine-4-carbonitrile is sourced from PubChem (CID 114287628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).