3-chloropropanimidoyl 3-chloropropanimidate;hydrochloride

C6H11Cl3N2O — CID 141395428

IUPAC3-chloropropanimidoyl 3-chloropropanimidate;hydrochloride
SMILESCl.[H]/N=C(\CCCl)O/C(CCCl)=N/[H]
InChIInChI=1S/C6H10Cl2N2O.ClH/c7-3-1-5(9)11-6(10)2-4-8;/h9-10H,1-4H2;1H/b9-5+,10-6+;
InChIKeyCAZGKNWRSKJHPH-QJQFWQJTSA-N
MW233.53 g/mol
LogP2.64
Rot. Bonds4

About 3-chloropropanimidoyl 3-chloropropanimidate;hydrochloride

3-chloropropanimidoyl 3-chloropropanimidate;hydrochloride (PubChem CID 141395428) has the molecular formula C6H11Cl3N2O and a molecular weight of 233.53 g/mol. Its IUPAC name is 3-chloropropanimidoyl 3-chloropropanimidate;hydrochloride.

Molecular Properties

Compound Name3-chloropropanimidoyl 3-chloropropanimidate;hydrochloride
PubChem CID141395428
Molecular FormulaC6H11Cl3N2O
Molecular Weight233.53 g/mol
Exact Mass231.99
IUPAC Name3-chloropropanimidoyl 3-chloropropanimidate;hydrochloride
SMILESCl.[H]/N=C(\CCCl)O/C(CCCl)=N/[H]
InChIInChI=1S/C6H10Cl2N2O.ClH/c7-3-1-5(9)11-6(10)2-4-8;/h9-10H,1-4H2;1H/b9-5+,10-6+;
InChIKeyCAZGKNWRSKJHPH-QJQFWQJTSA-N
XLogP2.64
TPSA56.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.53
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloropropanimidamide
CID 4174774
ethyl 5-chloropentanimidate
CID 13163353
dihydroxy butanediimidate
CID 140505055
methylamino 2-chloroethanimidate
CID 142422213
methyl 3-bromopropanimidate;hydrochloride
CID 141462308
3-sulfanylpropanoyl 4-imino-4-(3-sulfanylpropanoyloxy)butanoate
CID 87390425
(propan-2-ylideneamino) 2-chloroethanimidate
CID 101425616
2-imino-2-propanimidoyloxyacetic acid
CID 91076826
dimethylamino propanimidate
CID 102398349
methyl 3-(3-imino-3-methoxypropoxy)propanimidate
CID 23435000
ethyl 4-bromobutanimidate;hydrochloride
CID 75357912
ethyl 6-amino-6-oxohexanimidate;hydrochloride
CID 87460116

Frequently Asked Questions

What is the IUPAC name of 3-chloropropanimidoyl 3-chloropropanimidate;hydrochloride?
The IUPAC name of 3-chloropropanimidoyl 3-chloropropanimidate;hydrochloride (CID 141395428) is 3-chloropropanimidoyl 3-chloropropanimidate;hydrochloride.
What is the SMILES notation for 3-chloropropanimidoyl 3-chloropropanimidate;hydrochloride?
The canonical SMILES for 3-chloropropanimidoyl 3-chloropropanimidate;hydrochloride is Cl.[H]/N=C(\CCCl)O/C(CCCl)=N/[H].
What is the InChIKey of 3-chloropropanimidoyl 3-chloropropanimidate;hydrochloride?
The InChIKey is CAZGKNWRSKJHPH-QJQFWQJTSA-N. The full InChI is InChI=1S/C6H10Cl2N2O.ClH/c7-3-1-5(9)11-6(10)2-4-8;/h9-10H,1-4H2;1H/b9-5+,10-6+;.
What are the key properties of 3-chloropropanimidoyl 3-chloropropanimidate;hydrochloride?
3-chloropropanimidoyl 3-chloropropanimidate;hydrochloride has a molecular weight of 233.53 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropanimidoyl 3-chloropropanimidate;hydrochloride is sourced from PubChem (CID 141395428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).