methyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate;hydrochloride

C9H11Cl2NO2 — CID 70456484

IUPACmethyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate;hydrochloride
SMILESCOC(=O)C1=CCC(=NCCl)C=C1.Cl
InChIInChI=1S/C9H10ClNO2.ClH/c1-13-9(12)7-2-4-8(5-3-7)11-6-10;/h2-4H,5-6H2,1H3;1H
InChIKeyPQUDFIXGKHFHIW-UHFFFAOYSA-N
MW236.10 g/mol
LogP2.10
Rot. Bonds2

About methyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate;hydrochloride

methyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate;hydrochloride (PubChem CID 70456484) has the molecular formula C9H11Cl2NO2 and a molecular weight of 236.10 g/mol. Its IUPAC name is methyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate;hydrochloride
PubChem CID70456484
Molecular FormulaC9H11Cl2NO2
Molecular Weight236.10 g/mol
Exact Mass235.02
IUPAC Namemethyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate;hydrochloride
SMILESCOC(=O)C1=CCC(=NCCl)C=C1.Cl
InChIInChI=1S/C9H10ClNO2.ClH/c1-13-9(12)7-2-4-8(5-3-7)11-6-10;/h2-4H,5-6H2,1H3;1H
InChIKeyPQUDFIXGKHFHIW-UHFFFAOYSA-N
XLogP2.10
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.10
LogP ≤ 52.10
H-Bond Donors ≤ 50
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': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate;hydrochloride?
The IUPAC name of methyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate;hydrochloride (CID 70456484) is methyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate;hydrochloride is COC(=O)C1=CCC(=NCCl)C=C1.Cl.
What is the InChIKey of methyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate;hydrochloride?
The InChIKey is PQUDFIXGKHFHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2.ClH/c1-13-9(12)7-2-4-8(5-3-7)11-6-10;/h2-4H,5-6H2,1H3;1H.
What are the key properties of methyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate;hydrochloride?
methyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate;hydrochloride has a molecular weight of 236.10 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate;hydrochloride is sourced from PubChem (CID 70456484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).