1-(5-methoxycarbonyl-2-methylphenyl)propylideneoxidanium

C12H15O3+ — CID 123144098

IUPAC1-(5-methoxycarbonyl-2-methylphenyl)propylideneoxidanium
SMILES[H]/[O+]=C(\CC)c1cc(C(=O)OC)ccc1C
InChIInChI=1S/C12H14O3/c1-4-11(13)10-7-9(12(14)15-3)6-5-8(10)2/h5-7H,4H2,1-3H3/p+1
InChIKeyURXIBUOZVHPVTA-UHFFFAOYSA-O
MW207.25 g/mol
LogP2.08
Rot. Bonds3

About 1-(5-methoxycarbonyl-2-methylphenyl)propylideneoxidanium

1-(5-methoxycarbonyl-2-methylphenyl)propylideneoxidanium (PubChem CID 123144098) has the molecular formula C12H15O3+ and a molecular weight of 207.25 g/mol. Its IUPAC name is 1-(5-methoxycarbonyl-2-methylphenyl)propylideneoxidanium.

Molecular Properties

Compound Name1-(5-methoxycarbonyl-2-methylphenyl)propylideneoxidanium
PubChem CID123144098
Molecular FormulaC12H15O3+
Molecular Weight207.25 g/mol
Exact Mass207.10
IUPAC Name1-(5-methoxycarbonyl-2-methylphenyl)propylideneoxidanium
SMILES[H]/[O+]=C(\CC)c1cc(C(=O)OC)ccc1C
InChIInChI=1S/C12H14O3/c1-4-11(13)10-7-9(12(14)15-3)6-5-8(10)2/h5-7H,4H2,1-3H3/p+1
InChIKeyURXIBUOZVHPVTA-UHFFFAOYSA-O
XLogP2.08
TPSA47.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-bromoacetyl)-4-methylbenzoate
CID 90021973
methyl 4-methyl-3-(2-methylpropanoyl)benzoate
CID 83388725
methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
CID 59212520
trifluoro-(5-methoxycarbonyl-2-methylphenyl)boranuide
CID 75176026
methyl 4-(2-ethylbutanoyl)-3-methylbenzoate
CID 146011231
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
methyl 3-(ethoxycarbonylamino)-4-methylbenzoate
CID 3309818

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxycarbonyl-2-methylphenyl)propylideneoxidanium?
The IUPAC name of 1-(5-methoxycarbonyl-2-methylphenyl)propylideneoxidanium (CID 123144098) is 1-(5-methoxycarbonyl-2-methylphenyl)propylideneoxidanium.
What is the SMILES notation for 1-(5-methoxycarbonyl-2-methylphenyl)propylideneoxidanium?
The canonical SMILES for 1-(5-methoxycarbonyl-2-methylphenyl)propylideneoxidanium is [H]/[O+]=C(\CC)c1cc(C(=O)OC)ccc1C.
What is the InChIKey of 1-(5-methoxycarbonyl-2-methylphenyl)propylideneoxidanium?
The InChIKey is URXIBUOZVHPVTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14O3/c1-4-11(13)10-7-9(12(14)15-3)6-5-8(10)2/h5-7H,4H2,1-3H3/p+1.
What are the key properties of 1-(5-methoxycarbonyl-2-methylphenyl)propylideneoxidanium?
1-(5-methoxycarbonyl-2-methylphenyl)propylideneoxidanium has a molecular weight of 207.25 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxycarbonyl-2-methylphenyl)propylideneoxidanium is sourced from PubChem (CID 123144098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).