5-(2-chlorophenyl)-1-pent-4-ynyl-1,3-diazinane-2,4,6-trione

C15H13ClN2O3 — CID 106222280

IUPAC5-(2-chlorophenyl)-1-pent-4-ynyl-1,3-diazinane-2,4,6-trione
SMILESC#CCCCN1C(=O)NC(=O)C(c2ccccc2Cl)C1=O
InChIInChI=1S/C15H13ClN2O3/c1-2-3-6-9-18-14(20)12(13(19)17-15(18)21)10-7-4-5-8-11(10)16/h1,4-5,7-8,12H,3,6,9H2,(H,17,19,21)
InChIKeyCOLPHKURPONFOJ-UHFFFAOYSA-N
MW304.73 g/mol
LogP1.92
Rot. Bonds4

About 5-(2-chlorophenyl)-1-pent-4-ynyl-1,3-diazinane-2,4,6-trione

5-(2-chlorophenyl)-1-pent-4-ynyl-1,3-diazinane-2,4,6-trione (PubChem CID 106222280) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-pent-4-ynyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-pent-4-ynyl-1,3-diazinane-2,4,6-trione
PubChem CID106222280
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Name5-(2-chlorophenyl)-1-pent-4-ynyl-1,3-diazinane-2,4,6-trione
SMILESC#CCCCN1C(=O)NC(=O)C(c2ccccc2Cl)C1=O
InChIInChI=1S/C15H13ClN2O3/c1-2-3-6-9-18-14(20)12(13(19)17-15(18)21)10-7-4-5-8-11(10)16/h1,4-5,7-8,12H,3,6,9H2,(H,17,19,21)
InChIKeyCOLPHKURPONFOJ-UHFFFAOYSA-N
XLogP1.92
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-1-pent-4-ynyl-1,3-diazinane-2,4,6-trione
CID 106222259
5-cyclopentyl-1-hex-5-ynyl-1,3-diazinane-2,4,6-trione
CID 106211126
2-hept-6-ynylisoindole-1,3-dione
CID 154098229
2-tetradec-13-ynylisoindole-1,3-dione
CID 175946537
6-(2-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 137004143
5-(2-bromophenyl)-1-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione
CID 114619413
2-(2-chlorophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-1,3-dione
CID 22417598
3,3-dimethyl-1-pent-4-ynyl-6-phenylpiperazine-2,5-dione
CID 106222095
5-(4-methylphenyl)-1-(3-methylsulfanylpropyl)-1,3-diazinane-2,4,6-trione
CID 115948308
1,4-bis(pent-4-ynyl)pyrazine-2,3-dione
CID 101440091
3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-[6-[3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium
CID 101050666
3,3-dimethyl-1-pent-4-ynylpyrrolidine-2,5-dione
CID 115872212

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-pent-4-ynyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(2-chlorophenyl)-1-pent-4-ynyl-1,3-diazinane-2,4,6-trione (CID 106222280) is 5-(2-chlorophenyl)-1-pent-4-ynyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(2-chlorophenyl)-1-pent-4-ynyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(2-chlorophenyl)-1-pent-4-ynyl-1,3-diazinane-2,4,6-trione is C#CCCCN1C(=O)NC(=O)C(c2ccccc2Cl)C1=O.
What is the InChIKey of 5-(2-chlorophenyl)-1-pent-4-ynyl-1,3-diazinane-2,4,6-trione?
The InChIKey is COLPHKURPONFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c1-2-3-6-9-18-14(20)12(13(19)17-15(18)21)10-7-4-5-8-11(10)16/h1,4-5,7-8,12H,3,6,9H2,(H,17,19,21).
What are the key properties of 5-(2-chlorophenyl)-1-pent-4-ynyl-1,3-diazinane-2,4,6-trione?
5-(2-chlorophenyl)-1-pent-4-ynyl-1,3-diazinane-2,4,6-trione has a molecular weight of 304.73 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-pent-4-ynyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 106222280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).