3-[(1S)-1-(3-chloro-4-fluorophenyl)-2-nitroethyl]pentane-2,4-dione

C13H13ClFNO4 — CID 72836798

IUPAC3-[(1S)-1-(3-chloro-4-fluorophenyl)-2-nitroethyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)[C@H](C[N+](=O)[O-])c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFNO4/c1-7(17)13(8(2)18)10(6-16(19)20)9-3-4-12(15)11(14)5-9/h3-5,10,13H,6H2,1-2H3/t10-/m1/s1
InChIKeyRBHKIZQXWPYAPH-SNVBAGLBSA-N
MW301.70 g/mol
LogP2.63
Rot. Bonds6

About 3-[(1S)-1-(3-chloro-4-fluorophenyl)-2-nitroethyl]pentane-2,4-dione

3-[(1S)-1-(3-chloro-4-fluorophenyl)-2-nitroethyl]pentane-2,4-dione (PubChem CID 72836798) has the molecular formula C13H13ClFNO4 and a molecular weight of 301.70 g/mol. Its IUPAC name is 3-[(1S)-1-(3-chloro-4-fluorophenyl)-2-nitroethyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(1S)-1-(3-chloro-4-fluorophenyl)-2-nitroethyl]pentane-2,4-dione
PubChem CID72836798
Molecular FormulaC13H13ClFNO4
Molecular Weight301.70 g/mol
Exact Mass301.05
IUPAC Name3-[(1S)-1-(3-chloro-4-fluorophenyl)-2-nitroethyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)[C@H](C[N+](=O)[O-])c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFNO4/c1-7(17)13(8(2)18)10(6-16(19)20)9-3-4-12(15)11(14)5-9/h3-5,10,13H,6H2,1-2H3/t10-/m1/s1
InChIKeyRBHKIZQXWPYAPH-SNVBAGLBSA-N
XLogP2.63
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 52.63
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'}

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Related Compounds

5-Fluoro-5-nitro-4-phenylpentan-2-one
CID 13901642
3-[(1R)-1-(4-fluorophenyl)-2-nitroethyl]pentane-2,4-dione
CID 24850807
(4R)-4-(4-fluorophenyl)-5-nitropentan-2-one
CID 44190285
3-[(1S)-1-(4-fluorophenyl)-2-nitroethyl]pentane-2,4-dione
CID 101810292
3-[(1R)-1-(2-fluorophenyl)-2-nitroethyl]pentane-2,4-dione
CID 178340911
(2S)-2-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-2-nitrocyclohexan-1-one
CID 102527350
3-(2-Nitro-1-phenylethyl)pentane-2,4-dione
CID 293755
(-)-(2S)-[(R)-4-chloro-alpha-(nitromethyl)benzyl]cyclohexanone
CID 11173578
Cyclohexanone, 2-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-, (2S)-
CID 11558233
3-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]pentane-2,4-dione
CID 11716141
2,4-Pentanedione, 3-[(1R)-2-nitro-1-phenylethyl]-
CID 12172328
(3S)-3-(4-chlorophenyl)-4-nitrobutanal
CID 23730312

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(3-chloro-4-fluorophenyl)-2-nitroethyl]pentane-2,4-dione?
The IUPAC name of 3-[(1S)-1-(3-chloro-4-fluorophenyl)-2-nitroethyl]pentane-2,4-dione (CID 72836798) is 3-[(1S)-1-(3-chloro-4-fluorophenyl)-2-nitroethyl]pentane-2,4-dione.
What is the SMILES notation for 3-[(1S)-1-(3-chloro-4-fluorophenyl)-2-nitroethyl]pentane-2,4-dione?
The canonical SMILES for 3-[(1S)-1-(3-chloro-4-fluorophenyl)-2-nitroethyl]pentane-2,4-dione is CC(=O)C(C(C)=O)[C@H](C[N+](=O)[O-])c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[(1S)-1-(3-chloro-4-fluorophenyl)-2-nitroethyl]pentane-2,4-dione?
The InChIKey is RBHKIZQXWPYAPH-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H13ClFNO4/c1-7(17)13(8(2)18)10(6-16(19)20)9-3-4-12(15)11(14)5-9/h3-5,10,13H,6H2,1-2H3/t10-/m1/s1.
What are the key properties of 3-[(1S)-1-(3-chloro-4-fluorophenyl)-2-nitroethyl]pentane-2,4-dione?
3-[(1S)-1-(3-chloro-4-fluorophenyl)-2-nitroethyl]pentane-2,4-dione has a molecular weight of 301.70 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(3-chloro-4-fluorophenyl)-2-nitroethyl]pentane-2,4-dione is sourced from PubChem (CID 72836798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).