(2-hydroxy-5-methoxycarbonylphenyl)methylideneoxidanium

C9H9O4+ — CID 154540125

IUPAC(2-hydroxy-5-methoxycarbonylphenyl)methylideneoxidanium
SMILES[H]/[O+]=C/c1cc(C(=O)OC)ccc1O
InChIInChI=1S/C9H8O4/c1-13-9(12)6-2-3-8(11)7(4-6)5-10/h2-5,11H,1H3/p+1
InChIKeyADSJCWKOKYOJSZ-UHFFFAOYSA-O
MW181.17 g/mol
LogP0.70
Rot. Bonds2

About (2-hydroxy-5-methoxycarbonylphenyl)methylideneoxidanium

(2-hydroxy-5-methoxycarbonylphenyl)methylideneoxidanium (PubChem CID 154540125) has the molecular formula C9H9O4+ and a molecular weight of 181.17 g/mol. Its IUPAC name is (2-hydroxy-5-methoxycarbonylphenyl)methylideneoxidanium.

Molecular Properties

Compound Name(2-hydroxy-5-methoxycarbonylphenyl)methylideneoxidanium
PubChem CID154540125
Molecular FormulaC9H9O4+
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name(2-hydroxy-5-methoxycarbonylphenyl)methylideneoxidanium
SMILES[H]/[O+]=C/c1cc(C(=O)OC)ccc1O
InChIInChI=1S/C9H8O4/c1-13-9(12)6-2-3-8(11)7(4-6)5-10/h2-5,11H,1H3/p+1
InChIKeyADSJCWKOKYOJSZ-UHFFFAOYSA-O
XLogP0.70
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-hydroxy-3-(2-hydroxyethyliminomethyl)benzoate
CID 172566365
methyl 3-(3-acetamidoprop-1-enyl)-4-hydroxybenzoate
CID 169466032
CID 159558349
CID 159558349
methyl 4-chloro-3-hydroxybenzoate
CID 11819787
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate
CID 144796029
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615
methyl 4-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]benzoate
CID 5468975
methyl 4-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 169468079
methyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
CID 136794481
methyl 3-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxybenzoate
CID 11347717

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-methoxycarbonylphenyl)methylideneoxidanium?
The IUPAC name of (2-hydroxy-5-methoxycarbonylphenyl)methylideneoxidanium (CID 154540125) is (2-hydroxy-5-methoxycarbonylphenyl)methylideneoxidanium.
What is the SMILES notation for (2-hydroxy-5-methoxycarbonylphenyl)methylideneoxidanium?
The canonical SMILES for (2-hydroxy-5-methoxycarbonylphenyl)methylideneoxidanium is [H]/[O+]=C/c1cc(C(=O)OC)ccc1O.
What is the InChIKey of (2-hydroxy-5-methoxycarbonylphenyl)methylideneoxidanium?
The InChIKey is ADSJCWKOKYOJSZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H8O4/c1-13-9(12)6-2-3-8(11)7(4-6)5-10/h2-5,11H,1H3/p+1.
What are the key properties of (2-hydroxy-5-methoxycarbonylphenyl)methylideneoxidanium?
(2-hydroxy-5-methoxycarbonylphenyl)methylideneoxidanium has a molecular weight of 181.17 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-methoxycarbonylphenyl)methylideneoxidanium is sourced from PubChem (CID 154540125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).