1,2-dihydropyridine-4-carbonyl 1,2-dihydropyridine-4-carboxylate

C12H12N2O3 — CID 155759460

IUPAC1,2-dihydropyridine-4-carbonyl 1,2-dihydropyridine-4-carboxylate
SMILESO=C(OC(=O)C1=CCNC=C1)C1=CCNC=C1
InChIInChI=1S/C12H12N2O3/c15-11(9-1-5-13-6-2-9)17-12(16)10-3-7-14-8-4-10/h1-5,7,13-14H,6,8H2
InChIKeyIFTKENHCYUIRKE-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.14
Rot. Bonds2

About 1,2-dihydropyridine-4-carbonyl 1,2-dihydropyridine-4-carboxylate

1,2-dihydropyridine-4-carbonyl 1,2-dihydropyridine-4-carboxylate (PubChem CID 155759460) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 1,2-dihydropyridine-4-carbonyl 1,2-dihydropyridine-4-carboxylate.

Molecular Properties

Compound Name1,2-dihydropyridine-4-carbonyl 1,2-dihydropyridine-4-carboxylate
PubChem CID155759460
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name1,2-dihydropyridine-4-carbonyl 1,2-dihydropyridine-4-carboxylate
SMILESO=C(OC(=O)C1=CCNC=C1)C1=CCNC=C1
InChIInChI=1S/C12H12N2O3/c15-11(9-1-5-13-6-2-9)17-12(16)10-3-7-14-8-4-10/h1-5,7,13-14H,6,8H2
InChIKeyIFTKENHCYUIRKE-UHFFFAOYSA-N
XLogP0.14
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-Pyridinecarboxylic acid, 1,2-dihydro-2-oxo-, 1-methylethyl ester
CID 71757680
Methyl 2-hydroxypyridine-4-carboxylate hydrochloride
CID 138991491
(2,2,2-Trifluoroacetyl) 1,2-dihydropyridine-4-carboxylate
CID 142605858
Methyl 1,2-dihydropyridine-4-carboxylate
CID 424915
Ethyl 1,2-dihydropyridine-4-carboxylate
CID 6396302
Ethyl 2-oxo-1,2-dihydropyridine-4-carboxylate
CID 22625086
Methyl 1H-azepine-4-carboxylate
CID 45090089
ethyl 1H-azepine-4-carboxylate
CID 69484568
2-(2-Methylprop-2-enoyloxy)ethyl 1,2-dihydropyridine-4-carboxylate
CID 131984492
tert-butyl 1H-azepine-4-carboxylate
CID 140981211
Ethyl 2-chloro-1,2-dihydropyridine-4-carboxylate
CID 142832625
Ethane;methyl 2-amino-1,2-dihydropyridine-4-carboxylate
CID 144075187

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydropyridine-4-carbonyl 1,2-dihydropyridine-4-carboxylate?
The IUPAC name of 1,2-dihydropyridine-4-carbonyl 1,2-dihydropyridine-4-carboxylate (CID 155759460) is 1,2-dihydropyridine-4-carbonyl 1,2-dihydropyridine-4-carboxylate.
What is the SMILES notation for 1,2-dihydropyridine-4-carbonyl 1,2-dihydropyridine-4-carboxylate?
The canonical SMILES for 1,2-dihydropyridine-4-carbonyl 1,2-dihydropyridine-4-carboxylate is O=C(OC(=O)C1=CCNC=C1)C1=CCNC=C1.
What is the InChIKey of 1,2-dihydropyridine-4-carbonyl 1,2-dihydropyridine-4-carboxylate?
The InChIKey is IFTKENHCYUIRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-11(9-1-5-13-6-2-9)17-12(16)10-3-7-14-8-4-10/h1-5,7,13-14H,6,8H2.
What are the key properties of 1,2-dihydropyridine-4-carbonyl 1,2-dihydropyridine-4-carboxylate?
1,2-dihydropyridine-4-carbonyl 1,2-dihydropyridine-4-carboxylate has a molecular weight of 232.24 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydropyridine-4-carbonyl 1,2-dihydropyridine-4-carboxylate is sourced from PubChem (CID 155759460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).