2-amino-1-benzylpyrrole-3,4-di(15N)carbonitrile

C13H10N4 — CID 101051404

IUPAC2-amino-1-benzylpyrrole-3,4-di(15N)carbonitrile
SMILESN#Cc1c(C#[15N])cn(Cc2ccccc2)c1N
InChIInChI=1S/C13H10N4/c14-6-11-9-17(13(16)12(11)7-15)8-10-4-2-1-3-5-10/h1-5,9H,8,16H2/i14+1
InChIKeyAROOOZGGMAVJHK-UJKGMGNHSA-N
MW223.24 g/mol
LogP1.86
Rot. Bonds2

About 2-amino-1-benzylpyrrole-3,4-di(15N)carbonitrile

2-amino-1-benzylpyrrole-3,4-di(15N)carbonitrile (PubChem CID 101051404) has the molecular formula C13H10N4 and a molecular weight of 223.24 g/mol. Its IUPAC name is 2-amino-1-benzylpyrrole-3,4-di(15N)carbonitrile.

Molecular Properties

Compound Name2-amino-1-benzylpyrrole-3,4-di(15N)carbonitrile
PubChem CID101051404
Molecular FormulaC13H10N4
Molecular Weight223.24 g/mol
Exact Mass223.09
IUPAC Name2-amino-1-benzylpyrrole-3,4-di(15N)carbonitrile
SMILESN#Cc1c(C#[15N])cn(Cc2ccccc2)c1N
InChIInChI=1S/C13H10N4/c14-6-11-9-17(13(16)12(11)7-15)8-10-4-2-1-3-5-10/h1-5,9H,8,16H2/i14+1
InChIKeyAROOOZGGMAVJHK-UJKGMGNHSA-N
XLogP1.86
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 3-amino-1-benzyl-4-cyanopyrrole-2-carboxylate
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3,5-dibenzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
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5-amino-1-benzyl-3-phenylmethoxypyrazole-4-carbonitrile
CID 100764115
2-amino-1-benzyl-5-(4-methoxyphenyl)-4-phenylpyrrole-3-carbonitrile
CID 59536507
1-[(4-methylphenyl)methyl]indole-3-carbonitrile
CID 82086176
6-amino-2-benzyl-1,3-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile
CID 54213695
5-amino-1-benzyl-3-pyrrolidin-1-ylpyrazole-4-carbonitrile
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ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-benzylpyrrole-3,4-di(15N)carbonitrile?
The IUPAC name of 2-amino-1-benzylpyrrole-3,4-di(15N)carbonitrile (CID 101051404) is 2-amino-1-benzylpyrrole-3,4-di(15N)carbonitrile.
What is the SMILES notation for 2-amino-1-benzylpyrrole-3,4-di(15N)carbonitrile?
The canonical SMILES for 2-amino-1-benzylpyrrole-3,4-di(15N)carbonitrile is N#Cc1c(C#[15N])cn(Cc2ccccc2)c1N.
What is the InChIKey of 2-amino-1-benzylpyrrole-3,4-di(15N)carbonitrile?
The InChIKey is AROOOZGGMAVJHK-UJKGMGNHSA-N. The full InChI is InChI=1S/C13H10N4/c14-6-11-9-17(13(16)12(11)7-15)8-10-4-2-1-3-5-10/h1-5,9H,8,16H2/i14+1.
What are the key properties of 2-amino-1-benzylpyrrole-3,4-di(15N)carbonitrile?
2-amino-1-benzylpyrrole-3,4-di(15N)carbonitrile has a molecular weight of 223.24 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-benzylpyrrole-3,4-di(15N)carbonitrile is sourced from PubChem (CID 101051404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).