(E)-3-chloro-3-(ethylamino)prop-2-enimidoyl chloride

C5H8Cl2N2 — CID 167092173

IUPAC(E)-3-chloro-3-(ethylamino)prop-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C=C(/Cl)NCC
InChIInChI=1S/C5H8Cl2N2/c1-2-9-5(7)3-4(6)8/h3,8-9H,2H2,1H3/b5-3-,8-4-
InChIKeyYUMKEHHHSPGSDM-ZWWVTPAXSA-N
MW167.04 g/mol
LogP1.89
Rot. Bonds3

About (E)-3-chloro-3-(ethylamino)prop-2-enimidoyl chloride

(E)-3-chloro-3-(ethylamino)prop-2-enimidoyl chloride (PubChem CID 167092173) has the molecular formula C5H8Cl2N2 and a molecular weight of 167.04 g/mol. Its IUPAC name is (E)-3-chloro-3-(ethylamino)prop-2-enimidoyl chloride.

Molecular Properties

Compound Name(E)-3-chloro-3-(ethylamino)prop-2-enimidoyl chloride
PubChem CID167092173
Molecular FormulaC5H8Cl2N2
Molecular Weight167.04 g/mol
Exact Mass166.01
IUPAC Name(E)-3-chloro-3-(ethylamino)prop-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C=C(/Cl)NCC
InChIInChI=1S/C5H8Cl2N2/c1-2-9-5(7)3-4(6)8/h3,8-9H,2H2,1H3/b5-3-,8-4-
InChIKeyYUMKEHHHSPGSDM-ZWWVTPAXSA-N
XLogP1.89
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.04
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-3-(ethylamino)prop-2-enimidoyl chloride?
The IUPAC name of (E)-3-chloro-3-(ethylamino)prop-2-enimidoyl chloride (CID 167092173) is (E)-3-chloro-3-(ethylamino)prop-2-enimidoyl chloride.
What is the SMILES notation for (E)-3-chloro-3-(ethylamino)prop-2-enimidoyl chloride?
The canonical SMILES for (E)-3-chloro-3-(ethylamino)prop-2-enimidoyl chloride is [H]/N=C(Cl)/C=C(/Cl)NCC.
What is the InChIKey of (E)-3-chloro-3-(ethylamino)prop-2-enimidoyl chloride?
The InChIKey is YUMKEHHHSPGSDM-ZWWVTPAXSA-N. The full InChI is InChI=1S/C5H8Cl2N2/c1-2-9-5(7)3-4(6)8/h3,8-9H,2H2,1H3/b5-3-,8-4-.
What are the key properties of (E)-3-chloro-3-(ethylamino)prop-2-enimidoyl chloride?
(E)-3-chloro-3-(ethylamino)prop-2-enimidoyl chloride has a molecular weight of 167.04 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-3-(ethylamino)prop-2-enimidoyl chloride is sourced from PubChem (CID 167092173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).