2-cyanoethyl(prop-2-enyl)cyanamide;ethane

C9H15N3 — CID 142360171

IUPAC2-cyanoethyl(prop-2-enyl)cyanamide;ethane
SMILESC=CCN(C#N)CCC#N.CC
InChIInChI=1S/C7H9N3.C2H6/c1-2-5-10(7-9)6-3-4-8;1-2/h2H,1,3,5-6H2;1-2H3
InChIKeyZXSNKMPNAHUZLQ-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.90
Rot. Bonds4

About 2-cyanoethyl(prop-2-enyl)cyanamide;ethane

2-cyanoethyl(prop-2-enyl)cyanamide;ethane (PubChem CID 142360171) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 2-cyanoethyl(prop-2-enyl)cyanamide;ethane.

Molecular Properties

Compound Name2-cyanoethyl(prop-2-enyl)cyanamide;ethane
PubChem CID142360171
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name2-cyanoethyl(prop-2-enyl)cyanamide;ethane
SMILESC=CCN(C#N)CCC#N.CC
InChIInChI=1S/C7H9N3.C2H6/c1-2-5-10(7-9)6-3-4-8;1-2/h2H,1,3,5-6H2;1-2H3
InChIKeyZXSNKMPNAHUZLQ-UHFFFAOYSA-N
XLogP1.90
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[bis(but-3-enyl)amino]propanenitrile
CID 139265602
N-prop-2-enyl-N-propylpropan-1-amine
CID 527008
but-1-ene;pentanedinitrile
CID 174847080
ethane;3-[2-methoxyethyl(methyl)amino]propanenitrile;prop-2-enenitrile
CID 177057337
[4-[2-cyanoethyl(methyl)amino]phenyl]methyl-prop-2-enylazanium
CID 8024766
3-[2-methoxyethyl(2-oxoethyl)amino]propanenitrile
CID 63285436
3-[2-cyanoethyl-[2-(methylideneamino)ethyl]amino]propanenitrile
CID 130217128
N-(2-cyanoethyl)-N-methyl-3-prop-2-enoxypropanamide
CID 43289803
3-[2-cyanoethyl(propan-2-yl)amino]propanenitrile
CID 15076035
3-[4-[2-cyanoethyl(methyl)amino]butyl-methylamino]propanenitrile
CID 71396739
butanenitrile;ethene;prop-1-ene
CID 134324567
ethane;N-ethyl-N-prop-2-enylprop-2-en-1-amine
CID 143235100

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl(prop-2-enyl)cyanamide;ethane?
The IUPAC name of 2-cyanoethyl(prop-2-enyl)cyanamide;ethane (CID 142360171) is 2-cyanoethyl(prop-2-enyl)cyanamide;ethane.
What is the SMILES notation for 2-cyanoethyl(prop-2-enyl)cyanamide;ethane?
The canonical SMILES for 2-cyanoethyl(prop-2-enyl)cyanamide;ethane is C=CCN(C#N)CCC#N.CC.
What is the InChIKey of 2-cyanoethyl(prop-2-enyl)cyanamide;ethane?
The InChIKey is ZXSNKMPNAHUZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3.C2H6/c1-2-5-10(7-9)6-3-4-8;1-2/h2H,1,3,5-6H2;1-2H3.
What are the key properties of 2-cyanoethyl(prop-2-enyl)cyanamide;ethane?
2-cyanoethyl(prop-2-enyl)cyanamide;ethane has a molecular weight of 165.24 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl(prop-2-enyl)cyanamide;ethane is sourced from PubChem (CID 142360171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).