methyl 4-(azetidin-3-ylidenemethyl)benzoate;hydrochloride

C12H14ClNO2 — CID 126844828

IUPACmethyl 4-(azetidin-3-ylidenemethyl)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C=C2CNC2)cc1.Cl
InChIInChI=1S/C12H13NO2.ClH/c1-15-12(14)11-4-2-9(3-5-11)6-10-7-13-8-10;/h2-6,13H,7-8H2,1H3;1H
InChIKeyYMURFDNUIFNZDY-UHFFFAOYSA-N
MW239.70 g/mol
LogP1.88
Rot. Bonds2

About methyl 4-(azetidin-3-ylidenemethyl)benzoate;hydrochloride

methyl 4-(azetidin-3-ylidenemethyl)benzoate;hydrochloride (PubChem CID 126844828) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is methyl 4-(azetidin-3-ylidenemethyl)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(azetidin-3-ylidenemethyl)benzoate;hydrochloride
PubChem CID126844828
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Namemethyl 4-(azetidin-3-ylidenemethyl)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C=C2CNC2)cc1.Cl
InChIInChI=1S/C12H13NO2.ClH/c1-15-12(14)11-4-2-9(3-5-11)6-10-7-13-8-10;/h2-6,13H,7-8H2,1H3;1H
InChIKeyYMURFDNUIFNZDY-UHFFFAOYSA-N
XLogP1.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(Z)-azepan-4-ylidenemethyl]benzoate;hydrochloride
CID 126844847
methyl 4-(azepan-4-ylidenemethyl)benzoate;hydrochloride
CID 142389595
tert-butyl formate;methyl 4-(piperidin-4-ylidenemethyl)benzoate
CID 174404469
methyl 4-[(1-propanoylazetidin-3-ylidene)methyl]benzoate
CID 122638957
ethane;methyl 4-formylbenzoate
CID 91069506
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
methyl 4-[(E)-[(3E)-3-[(4-methoxycarbonylphenyl)methylidene]-5-methyl-2-oxocyclohexylidene]methyl]benzoate
CID 2444541
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-(azetidine-3-carbonyl)benzoate;hydrochloride
CID 86263323
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
CID 694644
methyl 4-[[1-(2-hydroxy-2-methylpropyl)azepan-4-ylidene]methyl]benzoate
CID 153406034

Frequently Asked Questions

What is the IUPAC name of methyl 4-(azetidin-3-ylidenemethyl)benzoate;hydrochloride?
The IUPAC name of methyl 4-(azetidin-3-ylidenemethyl)benzoate;hydrochloride (CID 126844828) is methyl 4-(azetidin-3-ylidenemethyl)benzoate;hydrochloride.
What is the SMILES notation for methyl 4-(azetidin-3-ylidenemethyl)benzoate;hydrochloride?
The canonical SMILES for methyl 4-(azetidin-3-ylidenemethyl)benzoate;hydrochloride is COC(=O)c1ccc(C=C2CNC2)cc1.Cl.
What is the InChIKey of methyl 4-(azetidin-3-ylidenemethyl)benzoate;hydrochloride?
The InChIKey is YMURFDNUIFNZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2.ClH/c1-15-12(14)11-4-2-9(3-5-11)6-10-7-13-8-10;/h2-6,13H,7-8H2,1H3;1H.
What are the key properties of methyl 4-(azetidin-3-ylidenemethyl)benzoate;hydrochloride?
methyl 4-(azetidin-3-ylidenemethyl)benzoate;hydrochloride has a molecular weight of 239.70 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(azetidin-3-ylidenemethyl)benzoate;hydrochloride is sourced from PubChem (CID 126844828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).