5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzaldehyde;methanol

C13H15FN2O4 — CID 156707032

IUPAC5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzaldehyde;methanol
SMILESCO.Cc1cc(F)c(C=O)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C12H11FN2O3.CH4O/c1-7-4-9(13)8(6-16)5-10(7)15-3-2-11(17)14-12(15)18;1-2/h4-6H,2-3H2,1H3,(H,14,17,18);2H,1H3
InChIKeyOPBSISAAVIRXHK-UHFFFAOYSA-N
MW282.27 g/mol
LogP1.00
Rot. Bonds2

About 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzaldehyde;methanol

5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzaldehyde;methanol (PubChem CID 156707032) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzaldehyde;methanol.

Molecular Properties

Compound Name5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzaldehyde;methanol
PubChem CID156707032
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzaldehyde;methanol
SMILESCO.Cc1cc(F)c(C=O)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C12H11FN2O3.CH4O/c1-7-4-9(13)8(6-16)5-10(7)15-3-2-11(17)14-12(15)18;1-2/h4-6H,2-3H2,1H3,(H,14,17,18);2H,1H3
InChIKeyOPBSISAAVIRXHK-UHFFFAOYSA-N
XLogP1.00
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoate
CID 171485355
ethane;1-(2-fluoro-5-methylphenyl)-1,3-diazinane-2,4-dione
CID 167474708
1-(5-amino-2-methylphenyl)-1,3-diazinane-2,4-dione;hydrochloride
CID 171705611
1-(5-bromo-2-methylphenyl)-1,3-diazinane-2,4-dione
CID 79777830
1-(5-bromo-4-fluoro-2-methylphenyl)-1,4-diazepane-2,5-dione
CID 107594341
1-(6-fluoro-1-methylindol-5-yl)-1,3-diazinane-2,4-dione
CID 176563503
2-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoic acid
CID 175752209
tert-butyl N-[5-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoyl]-methylamino]pentyl]carbamate
CID 155674613
1-[2-methyl-4-(4-propan-2-yloxyphenyl)phenyl]-1,3-diazinane-2,4-dione
CID 167860720
1-(3-cyclopropyl-1,6-dimethylindol-5-yl)-1,3-diazinane-2,4-dione
CID 176562093
N,N-dimethylethanamine;2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetaldehyde
CID 172604910
1-(2-methyl-5-propan-2-yl-3-pyridinyl)-1,3-diazinane-2,4-dione
CID 176558358

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzaldehyde;methanol?
The IUPAC name of 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzaldehyde;methanol (CID 156707032) is 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzaldehyde;methanol.
What is the SMILES notation for 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzaldehyde;methanol?
The canonical SMILES for 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzaldehyde;methanol is CO.Cc1cc(F)c(C=O)cc1N1CCC(=O)NC1=O.
What is the InChIKey of 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzaldehyde;methanol?
The InChIKey is OPBSISAAVIRXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3.CH4O/c1-7-4-9(13)8(6-16)5-10(7)15-3-2-11(17)14-12(15)18;1-2/h4-6H,2-3H2,1H3,(H,14,17,18);2H,1H3.
What are the key properties of 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzaldehyde;methanol?
5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzaldehyde;methanol has a molecular weight of 282.27 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzaldehyde;methanol is sourced from PubChem (CID 156707032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).