4-(6-oxopyran-3-carbonyl)piperazine-1-carbaldehyde

C11H12N2O4 — CID 110697449

IUPAC4-(6-oxopyran-3-carbonyl)piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2ccc(=O)oc2)CC1
InChIInChI=1S/C11H12N2O4/c14-8-12-3-5-13(6-4-12)11(16)9-1-2-10(15)17-7-9/h1-2,7-8H,3-6H2
InChIKeyHISIUUQFCYAWRR-UHFFFAOYSA-N
MW236.23 g/mol
LogP-0.45
Rot. Bonds2

About 4-(6-oxopyran-3-carbonyl)piperazine-1-carbaldehyde

4-(6-oxopyran-3-carbonyl)piperazine-1-carbaldehyde (PubChem CID 110697449) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 4-(6-oxopyran-3-carbonyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(6-oxopyran-3-carbonyl)piperazine-1-carbaldehyde
PubChem CID110697449
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name4-(6-oxopyran-3-carbonyl)piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2ccc(=O)oc2)CC1
InChIInChI=1S/C11H12N2O4/c14-8-12-3-5-13(6-4-12)11(16)9-1-2-10(15)17-7-9/h1-2,7-8H,3-6H2
InChIKeyHISIUUQFCYAWRR-UHFFFAOYSA-N
XLogP-0.45
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109044219
5-(4-aminopiperidine-1-carbonyl)pyran-2-one
CID 43556219
ethyl 4-(6-oxopyran-3-carbonyl)piperazine-1-carboxylate
CID 110697483
4-(4-iodobenzoyl)piperazine-1-carbaldehyde
CID 875264
4-(4-fluorobenzoyl)piperazine-1-carbaldehyde
CID 2876745
4-(4-phenylbenzoyl)piperazine-1-carbaldehyde
CID 950270
4-(6-oxopyran-3-carbonyl)piperazine-2,6-dione
CID 66084335
4-(3-amino-4-bromobenzoyl)piperazine-1-carbaldehyde
CID 39451903
5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyran-2-one
CID 94339974
4-(4-methylsulfonylbenzoyl)piperazine-1-carbaldehyde
CID 110764797
4-[3-(4-methylpiperazine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109053495
5-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]pyran-2-one
CID 115307125

Frequently Asked Questions

What is the IUPAC name of 4-(6-oxopyran-3-carbonyl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(6-oxopyran-3-carbonyl)piperazine-1-carbaldehyde (CID 110697449) is 4-(6-oxopyran-3-carbonyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(6-oxopyran-3-carbonyl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(6-oxopyran-3-carbonyl)piperazine-1-carbaldehyde is O=CN1CCN(C(=O)c2ccc(=O)oc2)CC1.
What is the InChIKey of 4-(6-oxopyran-3-carbonyl)piperazine-1-carbaldehyde?
The InChIKey is HISIUUQFCYAWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c14-8-12-3-5-13(6-4-12)11(16)9-1-2-10(15)17-7-9/h1-2,7-8H,3-6H2.
What are the key properties of 4-(6-oxopyran-3-carbonyl)piperazine-1-carbaldehyde?
4-(6-oxopyran-3-carbonyl)piperazine-1-carbaldehyde has a molecular weight of 236.23 g/mol, XLogP of -0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-oxopyran-3-carbonyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 110697449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).