(3Z)-4-amino-4-piperidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile

C12H13N5 — CID 10398835

IUPAC(3Z)-4-amino-4-piperidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C/C(C#N)=C(\N)N1CCCCC1
InChIInChI=1S/C12H13N5/c13-7-10(8-14)6-11(9-15)12(16)17-4-2-1-3-5-17/h6H,1-5,16H2/b12-11-
InChIKeyVREQWCMJMMWOCL-QXMHVHEDSA-N
MW227.27 g/mol
LogP1.14
Rot. Bonds2

About (3Z)-4-amino-4-piperidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile

(3Z)-4-amino-4-piperidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 10398835) has the molecular formula C12H13N5 and a molecular weight of 227.27 g/mol. Its IUPAC name is (3Z)-4-amino-4-piperidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(3Z)-4-amino-4-piperidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID10398835
Molecular FormulaC12H13N5
Molecular Weight227.27 g/mol
Exact Mass227.12
IUPAC Name(3Z)-4-amino-4-piperidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C/C(C#N)=C(\N)N1CCCCC1
InChIInChI=1S/C12H13N5/c13-7-10(8-14)6-11(9-15)12(16)17-4-2-1-3-5-17/h6H,1-5,16H2/b12-11-
InChIKeyVREQWCMJMMWOCL-QXMHVHEDSA-N
XLogP1.14
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-amino-4-piperidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of (3Z)-4-amino-4-piperidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile (CID 10398835) is (3Z)-4-amino-4-piperidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for (3Z)-4-amino-4-piperidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for (3Z)-4-amino-4-piperidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile is N#CC(C#N)=C/C(C#N)=C(\N)N1CCCCC1.
What is the InChIKey of (3Z)-4-amino-4-piperidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is VREQWCMJMMWOCL-QXMHVHEDSA-N. The full InChI is InChI=1S/C12H13N5/c13-7-10(8-14)6-11(9-15)12(16)17-4-2-1-3-5-17/h6H,1-5,16H2/b12-11-.
What are the key properties of (3Z)-4-amino-4-piperidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile?
(3Z)-4-amino-4-piperidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 227.27 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-amino-4-piperidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 10398835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).