3-(2,6-difluoro-3-nitrophenyl)-3-oxopropanoic acid

C9H5F2NO5 — CID 170887010

IUPAC3-(2,6-difluoro-3-nitrophenyl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C9H5F2NO5/c10-4-1-2-5(12(16)17)9(11)8(4)6(13)3-7(14)15/h1-2H,3H2,(H,14,15)
InChIKeySQJCVSJUGDGTIB-UHFFFAOYSA-N
MW245.14 g/mol
LogP1.53
Rot. Bonds4

About 3-(2,6-difluoro-3-nitrophenyl)-3-oxopropanoic acid

3-(2,6-difluoro-3-nitrophenyl)-3-oxopropanoic acid (PubChem CID 170887010) has the molecular formula C9H5F2NO5 and a molecular weight of 245.14 g/mol. Its IUPAC name is 3-(2,6-difluoro-3-nitrophenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,6-difluoro-3-nitrophenyl)-3-oxopropanoic acid
PubChem CID170887010
Molecular FormulaC9H5F2NO5
Molecular Weight245.14 g/mol
Exact Mass245.01
IUPAC Name3-(2,6-difluoro-3-nitrophenyl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C9H5F2NO5/c10-4-1-2-5(12(16)17)9(11)8(4)6(13)3-7(14)15/h1-2H,3H2,(H,14,15)
InChIKeySQJCVSJUGDGTIB-UHFFFAOYSA-N
XLogP1.53
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.14
LogP ≤ 51.53
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

1-(2,6-difluoro-3-nitrophenyl)-2-methylsulfanylethanone
CID 79773473
1-(2,6-difluoro-3-nitrophenyl)-2-(4-fluorophenyl)ethanone
CID 79757959
2,6-difluoro-3-nitrobenzamide
CID 2780101
2-(4-bromophenyl)-1-(2,6-difluoro-3-nitrophenyl)ethanone
CID 79757958
[(2,6-difluoro-3-nitrobenzoyl)amino]urea
CID 79772861
N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide
CID 79772843
3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 79773538
(2S)-2-[(2,6-difluoro-3-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 79773251
N-[2-(carbamoylamino)ethyl]-2,6-difluoro-3-nitrobenzamide
CID 103740689
2-(3-bromophenyl)-1-(2,6-difluoro-3-nitrophenyl)ethanone
CID 79758652
1-[(2,6-difluoro-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid
CID 79773753
2,6-difluoro-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 113252599

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-3-nitrophenyl)-3-oxopropanoic acid?
The IUPAC name of 3-(2,6-difluoro-3-nitrophenyl)-3-oxopropanoic acid (CID 170887010) is 3-(2,6-difluoro-3-nitrophenyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,6-difluoro-3-nitrophenyl)-3-oxopropanoic acid?
The canonical SMILES for 3-(2,6-difluoro-3-nitrophenyl)-3-oxopropanoic acid is O=C(O)CC(=O)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 3-(2,6-difluoro-3-nitrophenyl)-3-oxopropanoic acid?
The InChIKey is SQJCVSJUGDGTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2NO5/c10-4-1-2-5(12(16)17)9(11)8(4)6(13)3-7(14)15/h1-2H,3H2,(H,14,15).
What are the key properties of 3-(2,6-difluoro-3-nitrophenyl)-3-oxopropanoic acid?
3-(2,6-difluoro-3-nitrophenyl)-3-oxopropanoic acid has a molecular weight of 245.14 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-3-nitrophenyl)-3-oxopropanoic acid is sourced from PubChem (CID 170887010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).