5-[2-nitro-5-(trifluoromethyl)phenyl]-3-oxopentanoic acid

C12H10F3NO5 — CID 175344152

IUPAC5-[2-nitro-5-(trifluoromethyl)phenyl]-3-oxopentanoic acid
SMILESO=C(O)CC(=O)CCc1cc(C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10F3NO5/c13-12(14,15)8-2-4-10(16(20)21)7(5-8)1-3-9(17)6-11(18)19/h2,4-5H,1,3,6H2,(H,18,19)
InChIKeySSCGZGBAPUGOQZ-UHFFFAOYSA-N
MW305.21 g/mol
LogP2.59
Rot. Bonds6

About 5-[2-nitro-5-(trifluoromethyl)phenyl]-3-oxopentanoic acid

5-[2-nitro-5-(trifluoromethyl)phenyl]-3-oxopentanoic acid (PubChem CID 175344152) has the molecular formula C12H10F3NO5 and a molecular weight of 305.21 g/mol. Its IUPAC name is 5-[2-nitro-5-(trifluoromethyl)phenyl]-3-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-nitro-5-(trifluoromethyl)phenyl]-3-oxopentanoic acid
PubChem CID175344152
Molecular FormulaC12H10F3NO5
Molecular Weight305.21 g/mol
Exact Mass305.05
IUPAC Name5-[2-nitro-5-(trifluoromethyl)phenyl]-3-oxopentanoic acid
SMILESO=C(O)CC(=O)CCc1cc(C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10F3NO5/c13-12(14,15)8-2-4-10(16(20)21)7(5-8)1-3-9(17)6-11(18)19/h2,4-5H,1,3,6H2,(H,18,19)
InChIKeySSCGZGBAPUGOQZ-UHFFFAOYSA-N
XLogP2.59
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 52.59
H-Bond Donors ≤ 51
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

methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate
CID 171238261
3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one
CID 63198876
3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 60987310
3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119176933
3-bromo-1-[2-nitro-5-(trifluoromethyl)phenyl]propan-1-one
CID 134624624
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
2-(2-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 956534
3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 53443936
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
[2-nitro-4-(trifluoromethyl)phenyl]methanethiol;hydrobromide
CID 162542413
[2-nitro-4-(trifluoromethyl)phenyl]methyl acetate
CID 68825906

Frequently Asked Questions

What is the IUPAC name of 5-[2-nitro-5-(trifluoromethyl)phenyl]-3-oxopentanoic acid?
The IUPAC name of 5-[2-nitro-5-(trifluoromethyl)phenyl]-3-oxopentanoic acid (CID 175344152) is 5-[2-nitro-5-(trifluoromethyl)phenyl]-3-oxopentanoic acid.
What is the SMILES notation for 5-[2-nitro-5-(trifluoromethyl)phenyl]-3-oxopentanoic acid?
The canonical SMILES for 5-[2-nitro-5-(trifluoromethyl)phenyl]-3-oxopentanoic acid is O=C(O)CC(=O)CCc1cc(C(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[2-nitro-5-(trifluoromethyl)phenyl]-3-oxopentanoic acid?
The InChIKey is SSCGZGBAPUGOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO5/c13-12(14,15)8-2-4-10(16(20)21)7(5-8)1-3-9(17)6-11(18)19/h2,4-5H,1,3,6H2,(H,18,19).
What are the key properties of 5-[2-nitro-5-(trifluoromethyl)phenyl]-3-oxopentanoic acid?
5-[2-nitro-5-(trifluoromethyl)phenyl]-3-oxopentanoic acid has a molecular weight of 305.21 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-nitro-5-(trifluoromethyl)phenyl]-3-oxopentanoic acid is sourced from PubChem (CID 175344152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).