N'-[2-(2-chlorophenyl)ethenyl]ethanimidamide;hydrate;hydrochloride

C10H14Cl2N2O — CID 74054387

IUPACN'-[2-(2-chlorophenyl)ethenyl]ethanimidamide;hydrate;hydrochloride
SMILESC/C(N)=N\C=Cc1ccccc1Cl.Cl.O
InChIInChI=1S/C10H11ClN2.ClH.H2O/c1-8(12)13-7-6-9-4-2-3-5-10(9)11;;/h2-7H,1H3,(H2,12,13);1H;1H2
InChIKeyQBKPCQPGDXEPJW-UHFFFAOYSA-N
MW249.14 g/mol
LogP2.28
Rot. Bonds2

About N'-[2-(2-chlorophenyl)ethenyl]ethanimidamide;hydrate;hydrochloride

N'-[2-(2-chlorophenyl)ethenyl]ethanimidamide;hydrate;hydrochloride (PubChem CID 74054387) has the molecular formula C10H14Cl2N2O and a molecular weight of 249.14 g/mol. Its IUPAC name is N'-[2-(2-chlorophenyl)ethenyl]ethanimidamide;hydrate;hydrochloride.

Molecular Properties

Compound NameN'-[2-(2-chlorophenyl)ethenyl]ethanimidamide;hydrate;hydrochloride
PubChem CID74054387
Molecular FormulaC10H14Cl2N2O
Molecular Weight249.14 g/mol
Exact Mass248.05
IUPAC NameN'-[2-(2-chlorophenyl)ethenyl]ethanimidamide;hydrate;hydrochloride
SMILESC/C(N)=N\C=Cc1ccccc1Cl.Cl.O
InChIInChI=1S/C10H11ClN2.ClH.H2O/c1-8(12)13-7-6-9-4-2-3-5-10(9)11;;/h2-7H,1H3,(H2,12,13);1H;1H2
InChIKeyQBKPCQPGDXEPJW-UHFFFAOYSA-N
XLogP2.28
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-chlorophenyl)ethenyl]ethanimidamide;hydrate;hydrochloride?
The IUPAC name of N'-[2-(2-chlorophenyl)ethenyl]ethanimidamide;hydrate;hydrochloride (CID 74054387) is N'-[2-(2-chlorophenyl)ethenyl]ethanimidamide;hydrate;hydrochloride.
What is the SMILES notation for N'-[2-(2-chlorophenyl)ethenyl]ethanimidamide;hydrate;hydrochloride?
The canonical SMILES for N'-[2-(2-chlorophenyl)ethenyl]ethanimidamide;hydrate;hydrochloride is C/C(N)=N\C=Cc1ccccc1Cl.Cl.O.
What is the InChIKey of N'-[2-(2-chlorophenyl)ethenyl]ethanimidamide;hydrate;hydrochloride?
The InChIKey is QBKPCQPGDXEPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2.ClH.H2O/c1-8(12)13-7-6-9-4-2-3-5-10(9)11;;/h2-7H,1H3,(H2,12,13);1H;1H2.
What are the key properties of N'-[2-(2-chlorophenyl)ethenyl]ethanimidamide;hydrate;hydrochloride?
N'-[2-(2-chlorophenyl)ethenyl]ethanimidamide;hydrate;hydrochloride has a molecular weight of 249.14 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-chlorophenyl)ethenyl]ethanimidamide;hydrate;hydrochloride is sourced from PubChem (CID 74054387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).