methyl 3-dimethylphosphorylbenzoate

C10H13O3P — CID 141300673

IUPACmethyl 3-dimethylphosphorylbenzoate
SMILESCOC(=O)c1cccc(P(C)(C)=O)c1
InChIInChI=1S/C10H13O3P/c1-13-10(11)8-5-4-6-9(7-8)14(2,3)12/h4-7H,1-3H3
InChIKeyHFVQSFYIRSPDFR-UHFFFAOYSA-N
MW212.19 g/mol
LogP1.72
Rot. Bonds2

About methyl 3-dimethylphosphorylbenzoate

methyl 3-dimethylphosphorylbenzoate (PubChem CID 141300673) has the molecular formula C10H13O3P and a molecular weight of 212.19 g/mol. Its IUPAC name is methyl 3-dimethylphosphorylbenzoate.

Molecular Properties

Compound Namemethyl 3-dimethylphosphorylbenzoate
PubChem CID141300673
Molecular FormulaC10H13O3P
Molecular Weight212.19 g/mol
Exact Mass212.06
IUPAC Namemethyl 3-dimethylphosphorylbenzoate
SMILESCOC(=O)c1cccc(P(C)(C)=O)c1
InChIInChI=1S/C10H13O3P/c1-13-10(11)8-5-4-6-9(7-8)14(2,3)12/h4-7H,1-3H3
InChIKeyHFVQSFYIRSPDFR-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.19
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 70265363
CID 70265363
CID 159558349
CID 159558349
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-dimethylphosphoryloxybenzoate
CID 154112354
methyl 3-[ethoxy(phenyl)phosphoryl]benzoate
CID 135065720
methyl 3-acetylbenzoate
CID 15094405
dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid
CID 175103559
methyl 3-fluorobenzoate
CID 521184
methyl 3-(benzamidocarbamoyl)benzoate
CID 17175438
methyl 3-(hydrazinecarbonyl)benzoate;hydrochloride
CID 122507435
2-(3-methoxycarbonylphenyl)prop-2-enoic acid
CID 57302552
methyl 3-(2-methylprop-2-enoyl)benzoate
CID 146011014

Frequently Asked Questions

What is the IUPAC name of methyl 3-dimethylphosphorylbenzoate?
The IUPAC name of methyl 3-dimethylphosphorylbenzoate (CID 141300673) is methyl 3-dimethylphosphorylbenzoate.
What is the SMILES notation for methyl 3-dimethylphosphorylbenzoate?
The canonical SMILES for methyl 3-dimethylphosphorylbenzoate is COC(=O)c1cccc(P(C)(C)=O)c1.
What is the InChIKey of methyl 3-dimethylphosphorylbenzoate?
The InChIKey is HFVQSFYIRSPDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13O3P/c1-13-10(11)8-5-4-6-9(7-8)14(2,3)12/h4-7H,1-3H3.
What are the key properties of methyl 3-dimethylphosphorylbenzoate?
methyl 3-dimethylphosphorylbenzoate has a molecular weight of 212.19 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-dimethylphosphorylbenzoate is sourced from PubChem (CID 141300673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).