1-(3-fluoro-4-nitrophenyl)-3-methyl-1,3-diazinan-2-one

C11H12FN3O3 — CID 162439884

IUPAC1-(3-fluoro-4-nitrophenyl)-3-methyl-1,3-diazinan-2-one
SMILESCN1CCCN(c2ccc([N+](=O)[O-])c(F)c2)C1=O
InChIInChI=1S/C11H12FN3O3/c1-13-5-2-6-14(11(13)16)8-3-4-10(15(17)18)9(12)7-8/h3-4,7H,2,5-6H2,1H3
InChIKeyDSHIVRRFOUNRHX-UHFFFAOYSA-N
MW253.23 g/mol
LogP2.00
Rot. Bonds2

About 1-(3-fluoro-4-nitrophenyl)-3-methyl-1,3-diazinan-2-one

1-(3-fluoro-4-nitrophenyl)-3-methyl-1,3-diazinan-2-one (PubChem CID 162439884) has the molecular formula C11H12FN3O3 and a molecular weight of 253.23 g/mol. Its IUPAC name is 1-(3-fluoro-4-nitrophenyl)-3-methyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-(3-fluoro-4-nitrophenyl)-3-methyl-1,3-diazinan-2-one
PubChem CID162439884
Molecular FormulaC11H12FN3O3
Molecular Weight253.23 g/mol
Exact Mass253.09
IUPAC Name1-(3-fluoro-4-nitrophenyl)-3-methyl-1,3-diazinan-2-one
SMILESCN1CCCN(c2ccc([N+](=O)[O-])c(F)c2)C1=O
InChIInChI=1S/C11H12FN3O3/c1-13-5-2-6-14(11(13)16)8-3-4-10(15(17)18)9(12)7-8/h3-4,7H,2,5-6H2,1H3
InChIKeyDSHIVRRFOUNRHX-UHFFFAOYSA-N
XLogP2.00
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(3-fluoro-4-nitrophenyl)-3-methyl-1,3-diazinan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(3-fluoro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 21278913
1-(2-fluoro-3-nitrophenyl)-3-methylimidazolidin-2-one
CID 166454408
1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 166609128
4-(3-fluoro-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one
CID 82847301
1-(3-fluoro-4-nitrophenyl)-4-methylpyrazol-3-amine
CID 102943044
1-(3-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 166609008
1-(3-bromo-4-nitrophenyl)-4-methylpiperazin-2-one
CID 155269752
1-(3-fluoro-4-nitrophenyl)pyrazol-3-amine
CID 102943043
1-(4-fluoro-3-nitrophenyl)imidazolidin-2-one
CID 115370462
4-(3-fluoro-4-nitrobenzoyl)-1-methylpiperazin-2-one
CID 64680099
7-(3-fluoro-4-nitrophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 115948970
1-(3-fluoro-4-nitrophenyl)-5-methyltetrazole
CID 170646036

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-nitrophenyl)-3-methyl-1,3-diazinan-2-one?
The IUPAC name of 1-(3-fluoro-4-nitrophenyl)-3-methyl-1,3-diazinan-2-one (CID 162439884) is 1-(3-fluoro-4-nitrophenyl)-3-methyl-1,3-diazinan-2-one.
What is the SMILES notation for 1-(3-fluoro-4-nitrophenyl)-3-methyl-1,3-diazinan-2-one?
The canonical SMILES for 1-(3-fluoro-4-nitrophenyl)-3-methyl-1,3-diazinan-2-one is CN1CCCN(c2ccc([N+](=O)[O-])c(F)c2)C1=O.
What is the InChIKey of 1-(3-fluoro-4-nitrophenyl)-3-methyl-1,3-diazinan-2-one?
The InChIKey is DSHIVRRFOUNRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O3/c1-13-5-2-6-14(11(13)16)8-3-4-10(15(17)18)9(12)7-8/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 1-(3-fluoro-4-nitrophenyl)-3-methyl-1,3-diazinan-2-one?
1-(3-fluoro-4-nitrophenyl)-3-methyl-1,3-diazinan-2-one has a molecular weight of 253.23 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-nitrophenyl)-3-methyl-1,3-diazinan-2-one is sourced from PubChem (CID 162439884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).