1-[(5-bromo-2-methoxyphenyl)methyl]piperazine-2-carbonitrile

C13H16BrN3O — CID 79085242

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]piperazine-2-carbonitrile
SMILESCOc1ccc(Br)cc1CN1CCNCC1C#N
InChIInChI=1S/C13H16BrN3O/c1-18-13-3-2-11(14)6-10(13)9-17-5-4-16-8-12(17)7-15/h2-3,6,12,16H,4-5,8-9H2,1H3
InChIKeyJOAMRKMHRQHBBV-UHFFFAOYSA-N
MW310.19 g/mol
LogP1.76
Rot. Bonds3

About 1-[(5-bromo-2-methoxyphenyl)methyl]piperazine-2-carbonitrile

1-[(5-bromo-2-methoxyphenyl)methyl]piperazine-2-carbonitrile (PubChem CID 79085242) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]piperazine-2-carbonitrile
PubChem CID79085242
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]piperazine-2-carbonitrile
SMILESCOc1ccc(Br)cc1CN1CCNCC1C#N
InChIInChI=1S/C13H16BrN3O/c1-18-13-3-2-11(14)6-10(13)9-17-5-4-16-8-12(17)7-15/h2-3,6,12,16H,4-5,8-9H2,1H3
InChIKeyJOAMRKMHRQHBBV-UHFFFAOYSA-N
XLogP1.76
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-acetyl-2-methoxyphenyl)methyl]piperazine-2-carbonitrile
CID 79086081
1-[(3,4-dimethoxyphenyl)methyl]piperazine-2-carbonitrile
CID 79085542
1-[(3-bromophenyl)methyl]piperazine-2-carbonitrile
CID 79085002
1-[(5-bromo-2-methoxyphenyl)methyl]piperazine;hydrochloride
CID 119903802
1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazine-2-carbonitrile
CID 103173617
1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906075
1-[2-(2-methoxyphenoxy)ethyl]piperazine-2-carbonitrile
CID 79085566
1-[(5-bromo-2-methylphenyl)methyl]-2-methylpiperazine
CID 83558611
1-[(3-bromo-5-fluorophenyl)methyl]piperazine-2-carbonitrile
CID 79701598
1-[(5-bromo-2-methoxyphenyl)methyl]-2-(bromomethyl)pyrrolidine
CID 80668876
1-[(5-bromo-2-methoxyphenyl)methyl]azetidine
CID 130159732
1-[4-methoxy-3-[(2-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 62673685

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]piperazine-2-carbonitrile?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]piperazine-2-carbonitrile (CID 79085242) is 1-[(5-bromo-2-methoxyphenyl)methyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]piperazine-2-carbonitrile is COc1ccc(Br)cc1CN1CCNCC1C#N.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]piperazine-2-carbonitrile?
The InChIKey is JOAMRKMHRQHBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-18-13-3-2-11(14)6-10(13)9-17-5-4-16-8-12(17)7-15/h2-3,6,12,16H,4-5,8-9H2,1H3.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]piperazine-2-carbonitrile?
1-[(5-bromo-2-methoxyphenyl)methyl]piperazine-2-carbonitrile has a molecular weight of 310.19 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]piperazine-2-carbonitrile is sourced from PubChem (CID 79085242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).