N-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-penta-1,3-dien-2-yl]ethanimidamide

C12H17ClN2 — CID 123756229

IUPACN-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-penta-1,3-dien-2-yl]ethanimidamide
SMILESC=C(/C=C\C)/N=C(\C)NC(=C)/C=C(\C)Cl
InChIInChI=1S/C12H17ClN2/c1-6-7-10(3)14-12(5)15-11(4)8-9(2)13/h6-8H,3-4H2,1-2,5H3,(H,14,15)/b7-6-,9-8+
InChIKeyYJFZYYNRUAWIDQ-NMMTYZSQSA-N
MW224.73 g/mol
LogP3.74
Rot. Bonds4

About N-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-penta-1,3-dien-2-yl]ethanimidamide

N-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-penta-1,3-dien-2-yl]ethanimidamide (PubChem CID 123756229) has the molecular formula C12H17ClN2 and a molecular weight of 224.73 g/mol. Its IUPAC name is N-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-penta-1,3-dien-2-yl]ethanimidamide.

Molecular Properties

Compound NameN-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-penta-1,3-dien-2-yl]ethanimidamide
PubChem CID123756229
Molecular FormulaC12H17ClN2
Molecular Weight224.73 g/mol
Exact Mass224.11
IUPAC NameN-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-penta-1,3-dien-2-yl]ethanimidamide
SMILESC=C(/C=C\C)/N=C(\C)NC(=C)/C=C(\C)Cl
InChIInChI=1S/C12H17ClN2/c1-6-7-10(3)14-12(5)15-11(4)8-9(2)13/h6-8H,3-4H2,1-2,5H3,(H,14,15)/b7-6-,9-8+
InChIKeyYJFZYYNRUAWIDQ-NMMTYZSQSA-N
XLogP3.74
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-penta-1,3-dien-2-yl]ethanimidamide?
The IUPAC name of N-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-penta-1,3-dien-2-yl]ethanimidamide (CID 123756229) is N-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-penta-1,3-dien-2-yl]ethanimidamide.
What is the SMILES notation for N-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-penta-1,3-dien-2-yl]ethanimidamide?
The canonical SMILES for N-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-penta-1,3-dien-2-yl]ethanimidamide is C=C(/C=C\C)/N=C(\C)NC(=C)/C=C(\C)Cl.
What is the InChIKey of N-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-penta-1,3-dien-2-yl]ethanimidamide?
The InChIKey is YJFZYYNRUAWIDQ-NMMTYZSQSA-N. The full InChI is InChI=1S/C12H17ClN2/c1-6-7-10(3)14-12(5)15-11(4)8-9(2)13/h6-8H,3-4H2,1-2,5H3,(H,14,15)/b7-6-,9-8+.
What are the key properties of N-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-penta-1,3-dien-2-yl]ethanimidamide?
N-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-penta-1,3-dien-2-yl]ethanimidamide has a molecular weight of 224.73 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-penta-1,3-dien-2-yl]ethanimidamide is sourced from PubChem (CID 123756229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).