methyl 4-methylbenzenecarboximidate;hydrochloride

C9H12ClNO — CID 13090219

IUPACmethyl 4-methylbenzenecarboximidate;hydrochloride
SMILESCl.[H]/N=C(\OC)c1ccc(C)cc1
InChIInChI=1S/C9H11NO.ClH/c1-7-3-5-8(6-4-7)9(10)11-2;/h3-6,10H,1-2H3;1H/b10-9-;
InChIKeyLUPCNKISBYYKEB-KVVVOXFISA-N
MW185.65 g/mol
LogP2.39
Rot. Bonds1

About methyl 4-methylbenzenecarboximidate;hydrochloride

methyl 4-methylbenzenecarboximidate;hydrochloride (PubChem CID 13090219) has the molecular formula C9H12ClNO and a molecular weight of 185.65 g/mol. Its IUPAC name is methyl 4-methylbenzenecarboximidate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-methylbenzenecarboximidate;hydrochloride
PubChem CID13090219
Molecular FormulaC9H12ClNO
Molecular Weight185.65 g/mol
Exact Mass185.06
IUPAC Namemethyl 4-methylbenzenecarboximidate;hydrochloride
SMILESCl.[H]/N=C(\OC)c1ccc(C)cc1
InChIInChI=1S/C9H11NO.ClH/c1-7-3-5-8(6-4-7)9(10)11-2;/h3-6,10H,1-2H3;1H/b10-9-;
InChIKeyLUPCNKISBYYKEB-KVVVOXFISA-N
XLogP2.39
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.65
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-ethylbenzenecarboximidate
CID 60984990
methyl 4-(2,4,6-trimethylphenoxy)benzenecarboximidate
CID 82305595
methyl 4-(2,3-dimethylphenyl)benzenecarboximidate
CID 82292503
1-(4-methylphenyl)ethanimine;hydrochloride
CID 131845076
methyl 4-(2,5-dioxopyrrol-1-yl)benzenecarboximidate
CID 70612694
methyl 4-(4-ethylphenoxy)benzenecarboximidate
CID 95464155
methyl thiophene-3-carboximidate
CID 15211507
ethyl 4-[4-(C-ethoxycarbonimidoyl)phenyl]benzenecarboximidate;methane
CID 159044199
methyl 9-oxofluorene-2-carboximidate
CID 163643317
methyl 4-(3-fluorophenoxy)benzenecarboximidate
CID 82294589
methyl 3-(4-ethylphenyl)benzenecarboximidate
CID 82292494
methyl 4-hydroxy-3,5-diiodobenzenecarboximidate
CID 135967496

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylbenzenecarboximidate;hydrochloride?
The IUPAC name of methyl 4-methylbenzenecarboximidate;hydrochloride (CID 13090219) is methyl 4-methylbenzenecarboximidate;hydrochloride.
What is the SMILES notation for methyl 4-methylbenzenecarboximidate;hydrochloride?
The canonical SMILES for methyl 4-methylbenzenecarboximidate;hydrochloride is Cl.[H]/N=C(\OC)c1ccc(C)cc1.
What is the InChIKey of methyl 4-methylbenzenecarboximidate;hydrochloride?
The InChIKey is LUPCNKISBYYKEB-KVVVOXFISA-N. The full InChI is InChI=1S/C9H11NO.ClH/c1-7-3-5-8(6-4-7)9(10)11-2;/h3-6,10H,1-2H3;1H/b10-9-;.
What are the key properties of methyl 4-methylbenzenecarboximidate;hydrochloride?
methyl 4-methylbenzenecarboximidate;hydrochloride has a molecular weight of 185.65 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylbenzenecarboximidate;hydrochloride is sourced from PubChem (CID 13090219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).