1-tert-butyl-3-(4-chlorophenyl)-1,3-diazinane-2,4-dione

C14H17ClN2O2 — CID 60837921

IUPAC1-tert-butyl-3-(4-chlorophenyl)-1,3-diazinane-2,4-dione
SMILESCC(C)(C)N1CCC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C14H17ClN2O2/c1-14(2,3)16-9-8-12(18)17(13(16)19)11-6-4-10(15)5-7-11/h4-7H,8-9H2,1-3H3
InChIKeyNKEPPYWROVBHRN-UHFFFAOYSA-N
MW280.75 g/mol
LogP3.30
Rot. Bonds1

About 1-tert-butyl-3-(4-chlorophenyl)-1,3-diazinane-2,4-dione

1-tert-butyl-3-(4-chlorophenyl)-1,3-diazinane-2,4-dione (PubChem CID 60837921) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is 1-tert-butyl-3-(4-chlorophenyl)-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-tert-butyl-3-(4-chlorophenyl)-1,3-diazinane-2,4-dione
PubChem CID60837921
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name1-tert-butyl-3-(4-chlorophenyl)-1,3-diazinane-2,4-dione
SMILESCC(C)(C)N1CCC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C14H17ClN2O2/c1-14(2,3)16-9-8-12(18)17(13(16)19)11-6-4-10(15)5-7-11/h4-7H,8-9H2,1-3H3
InChIKeyNKEPPYWROVBHRN-UHFFFAOYSA-N
XLogP3.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(4-chlorophenyl)-1,3-diazinane-2,4-dione?
The IUPAC name of 1-tert-butyl-3-(4-chlorophenyl)-1,3-diazinane-2,4-dione (CID 60837921) is 1-tert-butyl-3-(4-chlorophenyl)-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-tert-butyl-3-(4-chlorophenyl)-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-tert-butyl-3-(4-chlorophenyl)-1,3-diazinane-2,4-dione is CC(C)(C)N1CCC(=O)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 1-tert-butyl-3-(4-chlorophenyl)-1,3-diazinane-2,4-dione?
The InChIKey is NKEPPYWROVBHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-14(2,3)16-9-8-12(18)17(13(16)19)11-6-4-10(15)5-7-11/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-tert-butyl-3-(4-chlorophenyl)-1,3-diazinane-2,4-dione?
1-tert-butyl-3-(4-chlorophenyl)-1,3-diazinane-2,4-dione has a molecular weight of 280.75 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(4-chlorophenyl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 60837921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).