dimethyl 1-acetyl-2,3-dihydroquinoline-4,4-dicarboxylate

C15H17NO5 — CID 177432237

IUPACdimethyl 1-acetyl-2,3-dihydroquinoline-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCN(C(C)=O)c2ccccc21
InChIInChI=1S/C15H17NO5/c1-10(17)16-9-8-15(13(18)20-2,14(19)21-3)11-6-4-5-7-12(11)16/h4-7H,8-9H2,1-3H3
InChIKeyUWCJUFMCAFQMNI-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.03
Rot. Bonds2

About dimethyl 1-acetyl-2,3-dihydroquinoline-4,4-dicarboxylate

dimethyl 1-acetyl-2,3-dihydroquinoline-4,4-dicarboxylate (PubChem CID 177432237) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is dimethyl 1-acetyl-2,3-dihydroquinoline-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-acetyl-2,3-dihydroquinoline-4,4-dicarboxylate
PubChem CID177432237
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namedimethyl 1-acetyl-2,3-dihydroquinoline-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCN(C(C)=O)c2ccccc21
InChIInChI=1S/C15H17NO5/c1-10(17)16-9-8-15(13(18)20-2,14(19)21-3)11-6-4-5-7-12(11)16/h4-7H,8-9H2,1-3H3
InChIKeyUWCJUFMCAFQMNI-UHFFFAOYSA-N
XLogP1.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-acetyl-2,3-dihydroquinoline-4,4-dicarboxylate?
The IUPAC name of dimethyl 1-acetyl-2,3-dihydroquinoline-4,4-dicarboxylate (CID 177432237) is dimethyl 1-acetyl-2,3-dihydroquinoline-4,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-acetyl-2,3-dihydroquinoline-4,4-dicarboxylate?
The canonical SMILES for dimethyl 1-acetyl-2,3-dihydroquinoline-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)CCN(C(C)=O)c2ccccc21.
What is the InChIKey of dimethyl 1-acetyl-2,3-dihydroquinoline-4,4-dicarboxylate?
The InChIKey is UWCJUFMCAFQMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-10(17)16-9-8-15(13(18)20-2,14(19)21-3)11-6-4-5-7-12(11)16/h4-7H,8-9H2,1-3H3.
What are the key properties of dimethyl 1-acetyl-2,3-dihydroquinoline-4,4-dicarboxylate?
dimethyl 1-acetyl-2,3-dihydroquinoline-4,4-dicarboxylate has a molecular weight of 291.30 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-acetyl-2,3-dihydroquinoline-4,4-dicarboxylate is sourced from PubChem (CID 177432237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).