N-[(1Z,3Z)-3-chlorohepta-1,3-dienyl]ethanimidoyl chloride

C9H13Cl2N — CID 166763901

IUPACN-[(1Z,3Z)-3-chlorohepta-1,3-dienyl]ethanimidoyl chloride
SMILESCCC/C=C(Cl)/C=C\N=C(/C)Cl
InChIInChI=1S/C9H13Cl2N/c1-3-4-5-9(11)6-7-12-8(2)10/h5-7H,3-4H2,1-2H3/b7-6-,9-5-,12-8+
InChIKeyXTJZTOUUEIQDDX-YNYPWNHBSA-N
MW206.12 g/mol
LogP4.08
Rot. Bonds4

About N-[(1Z,3Z)-3-chlorohepta-1,3-dienyl]ethanimidoyl chloride

N-[(1Z,3Z)-3-chlorohepta-1,3-dienyl]ethanimidoyl chloride (PubChem CID 166763901) has the molecular formula C9H13Cl2N and a molecular weight of 206.12 g/mol. Its IUPAC name is N-[(1Z,3Z)-3-chlorohepta-1,3-dienyl]ethanimidoyl chloride.

Molecular Properties

Compound NameN-[(1Z,3Z)-3-chlorohepta-1,3-dienyl]ethanimidoyl chloride
PubChem CID166763901
Molecular FormulaC9H13Cl2N
Molecular Weight206.12 g/mol
Exact Mass205.04
IUPAC NameN-[(1Z,3Z)-3-chlorohepta-1,3-dienyl]ethanimidoyl chloride
SMILESCCC/C=C(Cl)/C=C\N=C(/C)Cl
InChIInChI=1S/C9H13Cl2N/c1-3-4-5-9(11)6-7-12-8(2)10/h5-7H,3-4H2,1-2H3/b7-6-,9-5-,12-8+
InChIKeyXTJZTOUUEIQDDX-YNYPWNHBSA-N
XLogP4.08
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.12
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3Z)-3-chlorohepta-1,3-dienyl]ethanimidoyl chloride?
The IUPAC name of N-[(1Z,3Z)-3-chlorohepta-1,3-dienyl]ethanimidoyl chloride (CID 166763901) is N-[(1Z,3Z)-3-chlorohepta-1,3-dienyl]ethanimidoyl chloride.
What is the SMILES notation for N-[(1Z,3Z)-3-chlorohepta-1,3-dienyl]ethanimidoyl chloride?
The canonical SMILES for N-[(1Z,3Z)-3-chlorohepta-1,3-dienyl]ethanimidoyl chloride is CCC/C=C(Cl)/C=C\N=C(/C)Cl.
What is the InChIKey of N-[(1Z,3Z)-3-chlorohepta-1,3-dienyl]ethanimidoyl chloride?
The InChIKey is XTJZTOUUEIQDDX-YNYPWNHBSA-N. The full InChI is InChI=1S/C9H13Cl2N/c1-3-4-5-9(11)6-7-12-8(2)10/h5-7H,3-4H2,1-2H3/b7-6-,9-5-,12-8+.
What are the key properties of N-[(1Z,3Z)-3-chlorohepta-1,3-dienyl]ethanimidoyl chloride?
N-[(1Z,3Z)-3-chlorohepta-1,3-dienyl]ethanimidoyl chloride has a molecular weight of 206.12 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3Z)-3-chlorohepta-1,3-dienyl]ethanimidoyl chloride is sourced from PubChem (CID 166763901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).