dimethyl 1,4-dihydropyridine-2,4-dicarboxylate

C9H11NO4 — CID 15415203

IUPACdimethyl 1,4-dihydropyridine-2,4-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)OC)C=CN1
InChIInChI=1S/C9H11NO4/c1-13-8(11)6-3-4-10-7(5-6)9(12)14-2/h3-6,10H,1-2H3
InChIKeyLVMYIGNXHZGHSF-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.05
Rot. Bonds2

About dimethyl 1,4-dihydropyridine-2,4-dicarboxylate

dimethyl 1,4-dihydropyridine-2,4-dicarboxylate (PubChem CID 15415203) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is dimethyl 1,4-dihydropyridine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4-dihydropyridine-2,4-dicarboxylate
PubChem CID15415203
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Namedimethyl 1,4-dihydropyridine-2,4-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)OC)C=CN1
InChIInChI=1S/C9H11NO4/c1-13-8(11)6-3-4-10-7(5-6)9(12)14-2/h3-6,10H,1-2H3
InChIKeyLVMYIGNXHZGHSF-UHFFFAOYSA-N
XLogP-0.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4-dihydropyridine-2,4-dicarboxylate?
The IUPAC name of dimethyl 1,4-dihydropyridine-2,4-dicarboxylate (CID 15415203) is dimethyl 1,4-dihydropyridine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 1,4-dihydropyridine-2,4-dicarboxylate?
The canonical SMILES for dimethyl 1,4-dihydropyridine-2,4-dicarboxylate is COC(=O)C1=CC(C(=O)OC)C=CN1.
What is the InChIKey of dimethyl 1,4-dihydropyridine-2,4-dicarboxylate?
The InChIKey is LVMYIGNXHZGHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-13-8(11)6-3-4-10-7(5-6)9(12)14-2/h3-6,10H,1-2H3.
What are the key properties of dimethyl 1,4-dihydropyridine-2,4-dicarboxylate?
dimethyl 1,4-dihydropyridine-2,4-dicarboxylate has a molecular weight of 197.19 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4-dihydropyridine-2,4-dicarboxylate is sourced from PubChem (CID 15415203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).