1-cyclopropyl-3-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,3-dione

C12H10F5NO4S — CID 23283977

IUPAC1-cyclopropyl-3-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,3-dione
SMILESO=C(CC(=O)C1CC1)c1ccc(S(F)(F)(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10F5NO4S/c13-23(14,15,16,17)8-3-4-9(10(5-8)18(21)22)12(20)6-11(19)7-1-2-7/h3-5,7H,1-2,6H2
InChIKeyBVDNBJIFRVEIJJ-UHFFFAOYSA-N
MW359.27 g/mol
LogP4.80
Rot. Bonds6

About 1-cyclopropyl-3-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,3-dione

1-cyclopropyl-3-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,3-dione (PubChem CID 23283977) has the molecular formula C12H10F5NO4S and a molecular weight of 359.27 g/mol. Its IUPAC name is 1-cyclopropyl-3-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-3-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,3-dione
PubChem CID23283977
Molecular FormulaC12H10F5NO4S
Molecular Weight359.27 g/mol
Exact Mass359.03
IUPAC Name1-cyclopropyl-3-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,3-dione
SMILESO=C(CC(=O)C1CC1)c1ccc(S(F)(F)(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10F5NO4S/c13-23(14,15,16,17)8-3-4-9(10(5-8)18(21)22)12(20)6-11(19)7-1-2-7/h3-5,7H,1-2,6H2
InChIKeyBVDNBJIFRVEIJJ-UHFFFAOYSA-N
XLogP4.80
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-3-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,3-dione 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-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 54035574
1-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperidin-4-ol
CID 126668044
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
1-cyclopropyl-2-(2-nitrophenyl)ethanone
CID 61055692
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
1-cyclopropyl-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 63903263
1-cyclopropyl-2-(3-fluoro-4-nitrophenoxy)ethanone
CID 63904794
N-cyclopropyl-4-fluoro-2-nitrobenzamide
CID 112698911
4-bromo-1-(4-fluoro-2-nitrophenyl)butan-1-one
CID 70620551
tert-butyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate
CID 53342667
N-cyclohexyl-4-(3-nitro-4-propanoylphenoxy)hexanamide
CID 57032690
1-cyclopropyl-3-(3,4-dichloro-2-methylsulfinylphenyl)propane-1,3-dione
CID 140992618

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-3-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,3-dione (CID 23283977) is 1-cyclopropyl-3-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-3-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-3-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,3-dione is O=C(CC(=O)C1CC1)c1ccc(S(F)(F)(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-cyclopropyl-3-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,3-dione?
The InChIKey is BVDNBJIFRVEIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5NO4S/c13-23(14,15,16,17)8-3-4-9(10(5-8)18(21)22)12(20)6-11(19)7-1-2-7/h3-5,7H,1-2,6H2.
What are the key properties of 1-cyclopropyl-3-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,3-dione?
1-cyclopropyl-3-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,3-dione has a molecular weight of 359.27 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,3-dione is sourced from PubChem (CID 23283977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).