methyl 4-dimethylphosphorylpyridine-2-carboxylate

C9H12NO3P — CID 155970992

IUPACmethyl 4-dimethylphosphorylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(P(C)(C)=O)ccn1
InChIInChI=1S/C9H12NO3P/c1-13-9(11)8-6-7(4-5-10-8)14(2,3)12/h4-6H,1-3H3
InChIKeyIKZJNZHGPUVADY-UHFFFAOYSA-N
MW213.17 g/mol
LogP1.12
Rot. Bonds2

About methyl 4-dimethylphosphorylpyridine-2-carboxylate

methyl 4-dimethylphosphorylpyridine-2-carboxylate (PubChem CID 155970992) has the molecular formula C9H12NO3P and a molecular weight of 213.17 g/mol. Its IUPAC name is methyl 4-dimethylphosphorylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-dimethylphosphorylpyridine-2-carboxylate
PubChem CID155970992
Molecular FormulaC9H12NO3P
Molecular Weight213.17 g/mol
Exact Mass213.06
IUPAC Namemethyl 4-dimethylphosphorylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(P(C)(C)=O)ccn1
InChIInChI=1S/C9H12NO3P/c1-13-9(11)8-6-7(4-5-10-8)14(2,3)12/h4-6H,1-3H3
InChIKeyIKZJNZHGPUVADY-UHFFFAOYSA-N
XLogP1.12
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.17
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-dimethylphosphorylpyridine-2-carboxylate?
The IUPAC name of methyl 4-dimethylphosphorylpyridine-2-carboxylate (CID 155970992) is methyl 4-dimethylphosphorylpyridine-2-carboxylate.
What is the SMILES notation for methyl 4-dimethylphosphorylpyridine-2-carboxylate?
The canonical SMILES for methyl 4-dimethylphosphorylpyridine-2-carboxylate is COC(=O)c1cc(P(C)(C)=O)ccn1.
What is the InChIKey of methyl 4-dimethylphosphorylpyridine-2-carboxylate?
The InChIKey is IKZJNZHGPUVADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO3P/c1-13-9(11)8-6-7(4-5-10-8)14(2,3)12/h4-6H,1-3H3.
What are the key properties of methyl 4-dimethylphosphorylpyridine-2-carboxylate?
methyl 4-dimethylphosphorylpyridine-2-carboxylate has a molecular weight of 213.17 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-dimethylphosphorylpyridine-2-carboxylate is sourced from PubChem (CID 155970992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).