3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazine-2-carbonitrile

C13H9BrN4O2 — CID 133284268

IUPAC3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1NCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C13H9BrN4O2/c14-9-3-8(4-11-12(9)20-7-19-11)6-18-13-10(5-15)16-1-2-17-13/h1-4H,6-7H2,(H,17,18)
InChIKeyHXVLDEVUPUQYCY-UHFFFAOYSA-N
MW333.15 g/mol
LogP2.45
Rot. Bonds3

About 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazine-2-carbonitrile

3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazine-2-carbonitrile (PubChem CID 133284268) has the molecular formula C13H9BrN4O2 and a molecular weight of 333.15 g/mol. Its IUPAC name is 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazine-2-carbonitrile
PubChem CID133284268
Molecular FormulaC13H9BrN4O2
Molecular Weight333.15 g/mol
Exact Mass331.99
IUPAC Name3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1NCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C13H9BrN4O2/c14-9-3-8(4-11-12(9)20-7-19-11)6-18-13-10(5-15)16-1-2-17-13/h1-4H,6-7H2,(H,17,18)
InChIKeyHXVLDEVUPUQYCY-UHFFFAOYSA-N
XLogP2.45
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]phenyl]acetonitrile
CID 43722243
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-3-fluorobenzonitrile
CID 52855529
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-7H-purin-6-amine
CID 47078601
2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-6-fluorobenzonitrile
CID 43580238
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110918803
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline
CID 43326606
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-3-amine
CID 54921374
3-[(5-bromothiophen-2-yl)methylamino]pyrazine-2-carbonitrile
CID 62672701
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol
CID 106953819
4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline
CID 43347172
5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline
CID 43555204

Frequently Asked Questions

What is the IUPAC name of 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazine-2-carbonitrile (CID 133284268) is 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazine-2-carbonitrile is N#Cc1nccnc1NCc1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazine-2-carbonitrile?
The InChIKey is HXVLDEVUPUQYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O2/c14-9-3-8(4-11-12(9)20-7-19-11)6-18-13-10(5-15)16-1-2-17-13/h1-4H,6-7H2,(H,17,18).
What are the key properties of 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazine-2-carbonitrile?
3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazine-2-carbonitrile has a molecular weight of 333.15 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazine-2-carbonitrile is sourced from PubChem (CID 133284268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).