1-(2-chloro-3-fluoro-5-nitrophenyl)hexane-1,4-dione

C12H11ClFNO4 — CID 152935062

IUPAC1-(2-chloro-3-fluoro-5-nitrophenyl)hexane-1,4-dione
SMILESCCC(=O)CCC(=O)c1cc([N+](=O)[O-])cc(F)c1Cl
InChIInChI=1S/C12H11ClFNO4/c1-2-8(16)3-4-11(17)9-5-7(15(18)19)6-10(14)12(9)13/h5-6H,2-4H2,1H3
InChIKeyULSAGFKQKQQAFY-UHFFFAOYSA-N
MW287.67 g/mol
LogP3.33
Rot. Bonds6

About 1-(2-chloro-3-fluoro-5-nitrophenyl)hexane-1,4-dione

1-(2-chloro-3-fluoro-5-nitrophenyl)hexane-1,4-dione (PubChem CID 152935062) has the molecular formula C12H11ClFNO4 and a molecular weight of 287.67 g/mol. Its IUPAC name is 1-(2-chloro-3-fluoro-5-nitrophenyl)hexane-1,4-dione.

Molecular Properties

Compound Name1-(2-chloro-3-fluoro-5-nitrophenyl)hexane-1,4-dione
PubChem CID152935062
Molecular FormulaC12H11ClFNO4
Molecular Weight287.67 g/mol
Exact Mass287.04
IUPAC Name1-(2-chloro-3-fluoro-5-nitrophenyl)hexane-1,4-dione
SMILESCCC(=O)CCC(=O)c1cc([N+](=O)[O-])cc(F)c1Cl
InChIInChI=1S/C12H11ClFNO4/c1-2-8(16)3-4-11(17)9-5-7(15(18)19)6-10(14)12(9)13/h5-6H,2-4H2,1H3
InChIKeyULSAGFKQKQQAFY-UHFFFAOYSA-N
XLogP3.33
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.67
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-chloro-3-fluoro-5-nitrophenyl)hexane-1,4-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-(3-fluoro-2-hydroxy-5-nitrophenyl)butan-2-one
CID 174749401
2-chloro-1-(2-chloro-3-methoxy-5-nitrophenyl)ethanone
CID 171002618
2-chloro-N-(2,2-difluoro-2-phenylethyl)-3-fluoro-5-nitrobenzamide
CID 134418769
1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one
CID 153206867
methyl 4-(2,5-dichloro-3-fluorophenyl)-4-oxobutanoate
CID 146009527
1-(2,5-dichloro-3-nitrophenyl)butan-1-one
CID 121380940
1-(3-fluoro-2-methoxy-5-nitrophenyl)-2-(methylamino)ethanone
CID 117357062
2-chloro-3-methyl-5-nitrobenzoyl chloride
CID 131138063
2-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 172969014
1-(2-hydroxy-5-nitrophenyl)butan-1-one
CID 23019315
1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone
CID 117303485
acetyl 4-chloro-3-ethyl-5-fluoro-2-nitrobenzoate
CID 54273590

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluoro-5-nitrophenyl)hexane-1,4-dione?
The IUPAC name of 1-(2-chloro-3-fluoro-5-nitrophenyl)hexane-1,4-dione (CID 152935062) is 1-(2-chloro-3-fluoro-5-nitrophenyl)hexane-1,4-dione.
What is the SMILES notation for 1-(2-chloro-3-fluoro-5-nitrophenyl)hexane-1,4-dione?
The canonical SMILES for 1-(2-chloro-3-fluoro-5-nitrophenyl)hexane-1,4-dione is CCC(=O)CCC(=O)c1cc([N+](=O)[O-])cc(F)c1Cl.
What is the InChIKey of 1-(2-chloro-3-fluoro-5-nitrophenyl)hexane-1,4-dione?
The InChIKey is ULSAGFKQKQQAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO4/c1-2-8(16)3-4-11(17)9-5-7(15(18)19)6-10(14)12(9)13/h5-6H,2-4H2,1H3.
What are the key properties of 1-(2-chloro-3-fluoro-5-nitrophenyl)hexane-1,4-dione?
1-(2-chloro-3-fluoro-5-nitrophenyl)hexane-1,4-dione has a molecular weight of 287.67 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluoro-5-nitrophenyl)hexane-1,4-dione is sourced from PubChem (CID 152935062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).