2-formyl-2-hydroxybutanedioic acid;1-nitro-3-(trifluoromethyl)benzene

C12H10F3NO8 — CID 174293600

IUPAC2-formyl-2-hydroxybutanedioic acid;1-nitro-3-(trifluoromethyl)benzene
SMILESO=CC(O)(CC(=O)O)C(=O)O.O=[N+]([O-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C7H4F3NO2.C5H6O6/c8-7(9,10)5-2-1-3-6(4-5)11(12)13;6-2-5(11,4(9)10)1-3(7)8/h1-4H;2,11H,1H2,(H,7,8)(H,9,10)
InChIKeySWWTYJLQLXFRPN-UHFFFAOYSA-N
MW353.21 g/mol
LogP1.09
Rot. Bonds5

About 2-formyl-2-hydroxybutanedioic acid;1-nitro-3-(trifluoromethyl)benzene

2-formyl-2-hydroxybutanedioic acid;1-nitro-3-(trifluoromethyl)benzene (PubChem CID 174293600) has the molecular formula C12H10F3NO8 and a molecular weight of 353.21 g/mol. Its IUPAC name is 2-formyl-2-hydroxybutanedioic acid;1-nitro-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-formyl-2-hydroxybutanedioic acid;1-nitro-3-(trifluoromethyl)benzene
PubChem CID174293600
Molecular FormulaC12H10F3NO8
Molecular Weight353.21 g/mol
Exact Mass353.04
IUPAC Name2-formyl-2-hydroxybutanedioic acid;1-nitro-3-(trifluoromethyl)benzene
SMILESO=CC(O)(CC(=O)O)C(=O)O.O=[N+]([O-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C7H4F3NO2.C5H6O6/c8-7(9,10)5-2-1-3-6(4-5)11(12)13;6-2-5(11,4(9)10)1-3(7)8/h1-4H;2,11H,1H2,(H,7,8)(H,9,10)
InChIKeySWWTYJLQLXFRPN-UHFFFAOYSA-N
XLogP1.09
TPSA155.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 162511686
methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine
CID 158456417
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid
CID 50893225
(3-nitrophenyl)-diphenylmethanol
CID 2936242
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene
CID 23233412
2,2,3,3,3-pentafluoro-1-(3-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol
CID 162511579
4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol
CID 162347350
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
1-methyl-3-nitrobenzene;3-(trifluoromethyl)benzamide
CID 174838566

Frequently Asked Questions

What is the IUPAC name of 2-formyl-2-hydroxybutanedioic acid;1-nitro-3-(trifluoromethyl)benzene?
The IUPAC name of 2-formyl-2-hydroxybutanedioic acid;1-nitro-3-(trifluoromethyl)benzene (CID 174293600) is 2-formyl-2-hydroxybutanedioic acid;1-nitro-3-(trifluoromethyl)benzene.
What is the SMILES notation for 2-formyl-2-hydroxybutanedioic acid;1-nitro-3-(trifluoromethyl)benzene?
The canonical SMILES for 2-formyl-2-hydroxybutanedioic acid;1-nitro-3-(trifluoromethyl)benzene is O=CC(O)(CC(=O)O)C(=O)O.O=[N+]([O-])c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-formyl-2-hydroxybutanedioic acid;1-nitro-3-(trifluoromethyl)benzene?
The InChIKey is SWWTYJLQLXFRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO2.C5H6O6/c8-7(9,10)5-2-1-3-6(4-5)11(12)13;6-2-5(11,4(9)10)1-3(7)8/h1-4H;2,11H,1H2,(H,7,8)(H,9,10).
What are the key properties of 2-formyl-2-hydroxybutanedioic acid;1-nitro-3-(trifluoromethyl)benzene?
2-formyl-2-hydroxybutanedioic acid;1-nitro-3-(trifluoromethyl)benzene has a molecular weight of 353.21 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-2-hydroxybutanedioic acid;1-nitro-3-(trifluoromethyl)benzene is sourced from PubChem (CID 174293600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).