dimethyl 3,4-dihydropyridine-2,5-dicarboxylate

C9H11NO4 — CID 90075602

IUPACdimethyl 3,4-dihydropyridine-2,5-dicarboxylate
SMILESCOC(=O)C1=CN=C(C(=O)OC)CC1
InChIInChI=1S/C9H11NO4/c1-13-8(11)6-3-4-7(10-5-6)9(12)14-2/h5H,3-4H2,1-2H3
InChIKeySVTYGBKHNCILNR-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.45
Rot. Bonds2

About dimethyl 3,4-dihydropyridine-2,5-dicarboxylate

dimethyl 3,4-dihydropyridine-2,5-dicarboxylate (PubChem CID 90075602) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is dimethyl 3,4-dihydropyridine-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,4-dihydropyridine-2,5-dicarboxylate
PubChem CID90075602
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Namedimethyl 3,4-dihydropyridine-2,5-dicarboxylate
SMILESCOC(=O)C1=CN=C(C(=O)OC)CC1
InChIInChI=1S/C9H11NO4/c1-13-8(11)6-3-4-7(10-5-6)9(12)14-2/h5H,3-4H2,1-2H3
InChIKeySVTYGBKHNCILNR-UHFFFAOYSA-N
XLogP0.45
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3,4-dihydropyridine-2,5-dicarboxylate?
The IUPAC name of dimethyl 3,4-dihydropyridine-2,5-dicarboxylate (CID 90075602) is dimethyl 3,4-dihydropyridine-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 3,4-dihydropyridine-2,5-dicarboxylate?
The canonical SMILES for dimethyl 3,4-dihydropyridine-2,5-dicarboxylate is COC(=O)C1=CN=C(C(=O)OC)CC1.
What is the InChIKey of dimethyl 3,4-dihydropyridine-2,5-dicarboxylate?
The InChIKey is SVTYGBKHNCILNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-13-8(11)6-3-4-7(10-5-6)9(12)14-2/h5H,3-4H2,1-2H3.
What are the key properties of dimethyl 3,4-dihydropyridine-2,5-dicarboxylate?
dimethyl 3,4-dihydropyridine-2,5-dicarboxylate has a molecular weight of 197.19 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,4-dihydropyridine-2,5-dicarboxylate is sourced from PubChem (CID 90075602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).