3-[(3-bromophenyl)methyl-methylamino]pyrazine-2-carbonitrile

C13H11BrN4 — CID 62683505

IUPAC3-[(3-bromophenyl)methyl-methylamino]pyrazine-2-carbonitrile
SMILESCN(Cc1cccc(Br)c1)c1nccnc1C#N
InChIInChI=1S/C13H11BrN4/c1-18(9-10-3-2-4-11(14)7-10)13-12(8-15)16-5-6-17-13/h2-7H,9H2,1H3
InChIKeyGJQBNNJIPSZKAF-UHFFFAOYSA-N
MW303.16 g/mol
LogP2.75
Rot. Bonds3

About 3-[(3-bromophenyl)methyl-methylamino]pyrazine-2-carbonitrile

3-[(3-bromophenyl)methyl-methylamino]pyrazine-2-carbonitrile (PubChem CID 62683505) has the molecular formula C13H11BrN4 and a molecular weight of 303.16 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl-methylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl-methylamino]pyrazine-2-carbonitrile
PubChem CID62683505
Molecular FormulaC13H11BrN4
Molecular Weight303.16 g/mol
Exact Mass302.02
IUPAC Name3-[(3-bromophenyl)methyl-methylamino]pyrazine-2-carbonitrile
SMILESCN(Cc1cccc(Br)c1)c1nccnc1C#N
InChIInChI=1S/C13H11BrN4/c1-18(9-10-3-2-4-11(14)7-10)13-12(8-15)16-5-6-17-13/h2-7H,9H2,1H3
InChIKeyGJQBNNJIPSZKAF-UHFFFAOYSA-N
XLogP2.75
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl-methylamino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(3-bromophenyl)methyl-methylamino]pyrazine-2-carbonitrile (CID 62683505) is 3-[(3-bromophenyl)methyl-methylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(3-bromophenyl)methyl-methylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(3-bromophenyl)methyl-methylamino]pyrazine-2-carbonitrile is CN(Cc1cccc(Br)c1)c1nccnc1C#N.
What is the InChIKey of 3-[(3-bromophenyl)methyl-methylamino]pyrazine-2-carbonitrile?
The InChIKey is GJQBNNJIPSZKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4/c1-18(9-10-3-2-4-11(14)7-10)13-12(8-15)16-5-6-17-13/h2-7H,9H2,1H3.
What are the key properties of 3-[(3-bromophenyl)methyl-methylamino]pyrazine-2-carbonitrile?
3-[(3-bromophenyl)methyl-methylamino]pyrazine-2-carbonitrile has a molecular weight of 303.16 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl-methylamino]pyrazine-2-carbonitrile is sourced from PubChem (CID 62683505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).