4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]benzonitrile

C10H12N4 — CID 168912777

IUPAC4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CN(N)/C=C\N)cc1
InChIInChI=1S/C10H12N4/c11-5-6-14(13)8-10-3-1-9(7-12)2-4-10/h1-6H,8,11,13H2/b6-5-
InChIKeyHIFQQSUHRSIHJT-WAYWQWQTSA-N
MW188.23 g/mol
LogP0.66
Rot. Bonds3

About 4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]benzonitrile

4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]benzonitrile (PubChem CID 168912777) has the molecular formula C10H12N4 and a molecular weight of 188.23 g/mol. Its IUPAC name is 4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]benzonitrile
PubChem CID168912777
Molecular FormulaC10H12N4
Molecular Weight188.23 g/mol
Exact Mass188.11
IUPAC Name4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CN(N)/C=C\N)cc1
InChIInChI=1S/C10H12N4/c11-5-6-14(13)8-10-3-1-9(7-12)2-4-10/h1-6H,8,11,13H2/b6-5-
InChIKeyHIFQQSUHRSIHJT-WAYWQWQTSA-N
XLogP0.66
TPSA79.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[ethyl(methyl)amino]methyl]benzonitrile
CID 43247494
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-(2-aminobut-3-enyl)benzonitrile
CID 138478267
4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile
CID 55149643
4-[[propyl(pyridin-4-ylmethyl)amino]methyl]benzonitrile
CID 56721825
4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile
CID 82178515
4-[[cyclopropylmethyl(ethyl)amino]methyl]benzonitrile
CID 63957000
(E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid
CID 54875290
4-[[(3-aminophenyl)methyl-methylamino]methyl]benzonitrile
CID 43457946
4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile
CID 71089118
4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile
CID 11044672
2-[(4-cyanophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 60968945

Frequently Asked Questions

What is the IUPAC name of 4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]benzonitrile (CID 168912777) is 4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]benzonitrile is N#Cc1ccc(CN(N)/C=C\N)cc1.
What is the InChIKey of 4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]benzonitrile?
The InChIKey is HIFQQSUHRSIHJT-WAYWQWQTSA-N. The full InChI is InChI=1S/C10H12N4/c11-5-6-14(13)8-10-3-1-9(7-12)2-4-10/h1-6H,8,11,13H2/b6-5-.
What are the key properties of 4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]benzonitrile?
4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]benzonitrile has a molecular weight of 188.23 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]benzonitrile is sourced from PubChem (CID 168912777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).