N-prop-2-enylbut-3-enimidoyl chloride;hydrochloride

C7H11Cl2N — CID 173079609

IUPACN-prop-2-enylbut-3-enimidoyl chloride;hydrochloride
SMILESC=CC/N=C(\Cl)CC=C.Cl
InChIInChI=1S/C7H10ClN.ClH/c1-3-5-7(8)9-6-4-2;/h3-4H,1-2,5-6H2;1H/b9-7-;
InChIKeyMTYAYBSEIFLIIC-VILQZVERSA-N
MW180.08 g/mol
LogP2.81
Rot. Bonds4

About N-prop-2-enylbut-3-enimidoyl chloride;hydrochloride

N-prop-2-enylbut-3-enimidoyl chloride;hydrochloride (PubChem CID 173079609) has the molecular formula C7H11Cl2N and a molecular weight of 180.08 g/mol. Its IUPAC name is N-prop-2-enylbut-3-enimidoyl chloride;hydrochloride.

Molecular Properties

Compound NameN-prop-2-enylbut-3-enimidoyl chloride;hydrochloride
PubChem CID173079609
Molecular FormulaC7H11Cl2N
Molecular Weight180.08 g/mol
Exact Mass179.03
IUPAC NameN-prop-2-enylbut-3-enimidoyl chloride;hydrochloride
SMILESC=CC/N=C(\Cl)CC=C.Cl
InChIInChI=1S/C7H10ClN.ClH/c1-3-5-7(8)9-6-4-2;/h3-4H,1-2,5-6H2;1H/b9-7-;
InChIKeyMTYAYBSEIFLIIC-VILQZVERSA-N
XLogP2.81
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.08
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-prop-2-enylbut-3-enimidoyl chloride;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-prop-2-enylbut-3-enimidoyl chloride;hydrochloride?
The IUPAC name of N-prop-2-enylbut-3-enimidoyl chloride;hydrochloride (CID 173079609) is N-prop-2-enylbut-3-enimidoyl chloride;hydrochloride.
What is the SMILES notation for N-prop-2-enylbut-3-enimidoyl chloride;hydrochloride?
The canonical SMILES for N-prop-2-enylbut-3-enimidoyl chloride;hydrochloride is C=CC/N=C(\Cl)CC=C.Cl.
What is the InChIKey of N-prop-2-enylbut-3-enimidoyl chloride;hydrochloride?
The InChIKey is MTYAYBSEIFLIIC-VILQZVERSA-N. The full InChI is InChI=1S/C7H10ClN.ClH/c1-3-5-7(8)9-6-4-2;/h3-4H,1-2,5-6H2;1H/b9-7-;.
What are the key properties of N-prop-2-enylbut-3-enimidoyl chloride;hydrochloride?
N-prop-2-enylbut-3-enimidoyl chloride;hydrochloride has a molecular weight of 180.08 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enylbut-3-enimidoyl chloride;hydrochloride is sourced from PubChem (CID 173079609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).