(Z)-3-(ethynylamino)-2-methylprop-2-enimidoyl chloride

C6H7ClN2 — CID 164546318

IUPAC(Z)-3-(ethynylamino)-2-methylprop-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C(C)=C\NC#C
InChIInChI=1S/C6H7ClN2/c1-3-9-4-5(2)6(7)8/h1,4,8-9H,2H3/b5-4-,8-6-
InChIKeyMIMDFMGPOVLVFX-NADLECRISA-N
MW142.59 g/mol
LogP1.29
Rot. Bonds2

About (Z)-3-(ethynylamino)-2-methylprop-2-enimidoyl chloride

(Z)-3-(ethynylamino)-2-methylprop-2-enimidoyl chloride (PubChem CID 164546318) has the molecular formula C6H7ClN2 and a molecular weight of 142.59 g/mol. Its IUPAC name is (Z)-3-(ethynylamino)-2-methylprop-2-enimidoyl chloride.

Molecular Properties

Compound Name(Z)-3-(ethynylamino)-2-methylprop-2-enimidoyl chloride
PubChem CID164546318
Molecular FormulaC6H7ClN2
Molecular Weight142.59 g/mol
Exact Mass142.03
IUPAC Name(Z)-3-(ethynylamino)-2-methylprop-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C(C)=C\NC#C
InChIInChI=1S/C6H7ClN2/c1-3-9-4-5(2)6(7)8/h1,4,8-9H,2H3/b5-4-,8-6-
InChIKeyMIMDFMGPOVLVFX-NADLECRISA-N
XLogP1.29
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.59
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(ethynylamino)-2-methylprop-2-enimidoyl chloride?
The IUPAC name of (Z)-3-(ethynylamino)-2-methylprop-2-enimidoyl chloride (CID 164546318) is (Z)-3-(ethynylamino)-2-methylprop-2-enimidoyl chloride.
What is the SMILES notation for (Z)-3-(ethynylamino)-2-methylprop-2-enimidoyl chloride?
The canonical SMILES for (Z)-3-(ethynylamino)-2-methylprop-2-enimidoyl chloride is [H]/N=C(Cl)/C(C)=C\NC#C.
What is the InChIKey of (Z)-3-(ethynylamino)-2-methylprop-2-enimidoyl chloride?
The InChIKey is MIMDFMGPOVLVFX-NADLECRISA-N. The full InChI is InChI=1S/C6H7ClN2/c1-3-9-4-5(2)6(7)8/h1,4,8-9H,2H3/b5-4-,8-6-.
What are the key properties of (Z)-3-(ethynylamino)-2-methylprop-2-enimidoyl chloride?
(Z)-3-(ethynylamino)-2-methylprop-2-enimidoyl chloride has a molecular weight of 142.59 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(ethynylamino)-2-methylprop-2-enimidoyl chloride is sourced from PubChem (CID 164546318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).