1-[2-(diethylamino)-4-oxocyclobuten-1-yl]butane-1,3-dione

C12H17NO3 — CID 12656680

IUPAC1-[2-(diethylamino)-4-oxocyclobuten-1-yl]butane-1,3-dione
SMILESCCN(CC)C1=C(C(=O)CC(C)=O)C(=O)C1
InChIInChI=1S/C12H17NO3/c1-4-13(5-2)9-7-11(16)12(9)10(15)6-8(3)14/h4-7H2,1-3H3
InChIKeyZRLNRGVSUTWSJT-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.10
Rot. Bonds6

About 1-[2-(diethylamino)-4-oxocyclobuten-1-yl]butane-1,3-dione

1-[2-(diethylamino)-4-oxocyclobuten-1-yl]butane-1,3-dione (PubChem CID 12656680) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-[2-(diethylamino)-4-oxocyclobuten-1-yl]butane-1,3-dione.

Molecular Properties

Compound Name1-[2-(diethylamino)-4-oxocyclobuten-1-yl]butane-1,3-dione
PubChem CID12656680
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-[2-(diethylamino)-4-oxocyclobuten-1-yl]butane-1,3-dione
SMILESCCN(CC)C1=C(C(=O)CC(C)=O)C(=O)C1
InChIInChI=1S/C12H17NO3/c1-4-13(5-2)9-7-11(16)12(9)10(15)6-8(3)14/h4-7H2,1-3H3
InChIKeyZRLNRGVSUTWSJT-UHFFFAOYSA-N
XLogP1.10
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-Acetyl-3-pyrrolidin-1-yl-cyclohex-2-enone
CID 2751149
3-Butyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione
CID 10727707
10-[3-(dimethylamino)propyl]-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 171053503
2-Butanoyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one
CID 4405251
10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 12527459
2-Acetyl-3-(diethylamino)cyclobut-2-en-1-one
CID 12569712
3-Butyl-4-(dimethylamino)cyclobut-3-ene-1,2-dione
CID 15370794
10-methyl-3,4,5,6,7,8-hexahydro-2H-acridine-1,9-dione
CID 21269486
1-methyl-3,5,6,7,8,9-hexahydro-2H-cyclohepta[b]pyridin-4-one
CID 21816804
1-Methyl-2,3,5,6,7,8,9,10-octahydrocycloocta[b]pyridin-4-one
CID 21816805
3-Butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione
CID 101139112

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-4-oxocyclobuten-1-yl]butane-1,3-dione?
The IUPAC name of 1-[2-(diethylamino)-4-oxocyclobuten-1-yl]butane-1,3-dione (CID 12656680) is 1-[2-(diethylamino)-4-oxocyclobuten-1-yl]butane-1,3-dione.
What is the SMILES notation for 1-[2-(diethylamino)-4-oxocyclobuten-1-yl]butane-1,3-dione?
The canonical SMILES for 1-[2-(diethylamino)-4-oxocyclobuten-1-yl]butane-1,3-dione is CCN(CC)C1=C(C(=O)CC(C)=O)C(=O)C1.
What is the InChIKey of 1-[2-(diethylamino)-4-oxocyclobuten-1-yl]butane-1,3-dione?
The InChIKey is ZRLNRGVSUTWSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-4-13(5-2)9-7-11(16)12(9)10(15)6-8(3)14/h4-7H2,1-3H3.
What are the key properties of 1-[2-(diethylamino)-4-oxocyclobuten-1-yl]butane-1,3-dione?
1-[2-(diethylamino)-4-oxocyclobuten-1-yl]butane-1,3-dione has a molecular weight of 223.27 g/mol, XLogP of 1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-4-oxocyclobuten-1-yl]butane-1,3-dione is sourced from PubChem (CID 12656680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).