N'-[(E)-3-cyanobut-2-en-2-yl]propanimidamide

C8H13N3 — CID 145473984

IUPACN'-[(E)-3-cyanobut-2-en-2-yl]propanimidamide
SMILESCC/C(N)=N\C(C)=C(/C)C#N
InChIInChI=1S/C8H13N3/c1-4-8(10)11-7(3)6(2)5-9/h4H2,1-3H3,(H2,10,11)/b7-6+
InChIKeyIXNWGDBCBPSHTN-VOTSOKGWSA-N
MW151.21 g/mol
LogP1.57
Rot. Bonds2

About N'-[(E)-3-cyanobut-2-en-2-yl]propanimidamide

N'-[(E)-3-cyanobut-2-en-2-yl]propanimidamide (PubChem CID 145473984) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is N'-[(E)-3-cyanobut-2-en-2-yl]propanimidamide.

Molecular Properties

Compound NameN'-[(E)-3-cyanobut-2-en-2-yl]propanimidamide
PubChem CID145473984
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC NameN'-[(E)-3-cyanobut-2-en-2-yl]propanimidamide
SMILESCC/C(N)=N\C(C)=C(/C)C#N
InChIInChI=1S/C8H13N3/c1-4-8(10)11-7(3)6(2)5-9/h4H2,1-3H3,(H2,10,11)/b7-6+
InChIKeyIXNWGDBCBPSHTN-VOTSOKGWSA-N
XLogP1.57
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(2-amino-1,2-dicyanoethenyl)butanimidamide;hydrochloride
CID 85039956
N'-(2-amino-1,2-dicyanoethenyl)-2-methylpropanimidamide;hydrochloride
CID 87880330
2-cyano-N'-(3-methylbut-2-en-2-yl)propanimidamide
CID 123441225
N'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide
CID 141033636
ethane;N'-(3-methylbut-2-en-2-yl)butanimidamide
CID 145418068
N'-[(Z)-2-amino-1,2-dicyanoethenyl]butanimidamide;hydrochloride
CID 9794367
N'-[(Z)-2-amino-1,2-dicyanoethenyl]butanimidamide
CID 9794368
N'-(1,1-dicyanoprop-1-en-2-yl)ethanimidamide
CID 55281579
N'-(2-amino-1,2-dicyanoethenyl)butanimidamide
CID 85039957
N'-(2-amino-1,2-dicyanoethenyl)-2-methylpropanimidamide
CID 87880331
N'-(3-methylbut-2-en-2-yl)butanimidamide
CID 145418069
3-amino-2-cyano-N'-methylbut-2-enimidamide
CID 163481180

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-cyanobut-2-en-2-yl]propanimidamide?
The IUPAC name of N'-[(E)-3-cyanobut-2-en-2-yl]propanimidamide (CID 145473984) is N'-[(E)-3-cyanobut-2-en-2-yl]propanimidamide.
What is the SMILES notation for N'-[(E)-3-cyanobut-2-en-2-yl]propanimidamide?
The canonical SMILES for N'-[(E)-3-cyanobut-2-en-2-yl]propanimidamide is CC/C(N)=N\C(C)=C(/C)C#N.
What is the InChIKey of N'-[(E)-3-cyanobut-2-en-2-yl]propanimidamide?
The InChIKey is IXNWGDBCBPSHTN-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H13N3/c1-4-8(10)11-7(3)6(2)5-9/h4H2,1-3H3,(H2,10,11)/b7-6+.
What are the key properties of N'-[(E)-3-cyanobut-2-en-2-yl]propanimidamide?
N'-[(E)-3-cyanobut-2-en-2-yl]propanimidamide has a molecular weight of 151.21 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-cyanobut-2-en-2-yl]propanimidamide is sourced from PubChem (CID 145473984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).