(E)-3-chloro-4-cyano-4-iminobut-2-enimidoyl chloride

C5H3Cl2N3 — CID 145129047

IUPAC(E)-3-chloro-4-cyano-4-iminobut-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C=C(Cl)\C(C#N)=N\[H]
InChIInChI=1S/C5H3Cl2N3/c6-3(1-5(7)10)4(9)2-8/h1,9-10H/b3-1+,9-4+,10-5-
InChIKeyNAKWAGVMTRCRON-ZLMIACABSA-N
MW176.01 g/mol
LogP1.87
Rot. Bonds2

About (E)-3-chloro-4-cyano-4-iminobut-2-enimidoyl chloride

(E)-3-chloro-4-cyano-4-iminobut-2-enimidoyl chloride (PubChem CID 145129047) has the molecular formula C5H3Cl2N3 and a molecular weight of 176.01 g/mol. Its IUPAC name is (E)-3-chloro-4-cyano-4-iminobut-2-enimidoyl chloride.

Molecular Properties

Compound Name(E)-3-chloro-4-cyano-4-iminobut-2-enimidoyl chloride
PubChem CID145129047
Molecular FormulaC5H3Cl2N3
Molecular Weight176.01 g/mol
Exact Mass174.97
IUPAC Name(E)-3-chloro-4-cyano-4-iminobut-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C=C(Cl)\C(C#N)=N\[H]
InChIInChI=1S/C5H3Cl2N3/c6-3(1-5(7)10)4(9)2-8/h1,9-10H/b3-1+,9-4+,10-5-
InChIKeyNAKWAGVMTRCRON-ZLMIACABSA-N
XLogP1.87
TPSA71.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.01
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-4-cyano-4-iminobut-2-enimidoyl chloride?
The IUPAC name of (E)-3-chloro-4-cyano-4-iminobut-2-enimidoyl chloride (CID 145129047) is (E)-3-chloro-4-cyano-4-iminobut-2-enimidoyl chloride.
What is the SMILES notation for (E)-3-chloro-4-cyano-4-iminobut-2-enimidoyl chloride?
The canonical SMILES for (E)-3-chloro-4-cyano-4-iminobut-2-enimidoyl chloride is [H]/N=C(Cl)/C=C(Cl)\C(C#N)=N\[H].
What is the InChIKey of (E)-3-chloro-4-cyano-4-iminobut-2-enimidoyl chloride?
The InChIKey is NAKWAGVMTRCRON-ZLMIACABSA-N. The full InChI is InChI=1S/C5H3Cl2N3/c6-3(1-5(7)10)4(9)2-8/h1,9-10H/b3-1+,9-4+,10-5-.
What are the key properties of (E)-3-chloro-4-cyano-4-iminobut-2-enimidoyl chloride?
(E)-3-chloro-4-cyano-4-iminobut-2-enimidoyl chloride has a molecular weight of 176.01 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-4-cyano-4-iminobut-2-enimidoyl chloride is sourced from PubChem (CID 145129047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).