3-[[5-(diaminomethyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile

C17H16N4O — CID 134549882

IUPAC3-[[5-(diaminomethyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2Cc3ccc(C(N)N)cc3C2=O)c1
InChIInChI=1S/C17H16N4O/c18-8-11-2-1-3-12(6-11)9-21-10-14-5-4-13(16(19)20)7-15(14)17(21)22/h1-7,16H,9-10,19-20H2
InChIKeyANCKTXIQYWPUJH-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.63
Rot. Bonds3

About 3-[[5-(diaminomethyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile

3-[[5-(diaminomethyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile (PubChem CID 134549882) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[[5-(diaminomethyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-(diaminomethyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile
PubChem CID134549882
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name3-[[5-(diaminomethyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2Cc3ccc(C(N)N)cc3C2=O)c1
InChIInChI=1S/C17H16N4O/c18-8-11-2-1-3-12(6-11)9-21-10-14-5-4-13(16(19)20)7-15(14)17(21)22/h1-7,16H,9-10,19-20H2
InChIKeyANCKTXIQYWPUJH-UHFFFAOYSA-N
XLogP1.63
TPSA96.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[(3-cyanophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 141236514
3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzonitrile
CID 24699758
5-[(5-amino-3-oxo-1H-isoindol-2-yl)methyl]-2-fluorobenzonitrile
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3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile
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3-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]benzonitrile
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3-[(5-oxo-2-phenyl-2,3-dihydro-1,4-benzothiazepin-4-yl)methyl]benzonitrile
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3-[(3-oxomorpholin-4-yl)methyl]benzonitrile
CID 79468539
3-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]benzonitrile
CID 84679120
3-[(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)methyl]benzonitrile
CID 84690534
2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid
CID 67265769
2-[(3-methoxyphenyl)methyl]-6-(2-trimethylsilylethynyl)-3H-isoindol-1-one
CID 162696519
3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]benzonitrile
CID 63254536

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(diaminomethyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile?
The IUPAC name of 3-[[5-(diaminomethyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile (CID 134549882) is 3-[[5-(diaminomethyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[5-(diaminomethyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[5-(diaminomethyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile is N#Cc1cccc(CN2Cc3ccc(C(N)N)cc3C2=O)c1.
What is the InChIKey of 3-[[5-(diaminomethyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile?
The InChIKey is ANCKTXIQYWPUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c18-8-11-2-1-3-12(6-11)9-21-10-14-5-4-13(16(19)20)7-15(14)17(21)22/h1-7,16H,9-10,19-20H2.
What are the key properties of 3-[[5-(diaminomethyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile?
3-[[5-(diaminomethyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile has a molecular weight of 292.34 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(diaminomethyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 134549882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).