2-(3,5-difluoro-2-nitroanilino)butanedioic acid

C10H8F2N2O6 — CID 115507496

IUPAC2-(3,5-difluoro-2-nitroanilino)butanedioic acid
SMILESO=C(O)CC(Nc1cc(F)cc(F)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H8F2N2O6/c11-4-1-5(12)9(14(19)20)6(2-4)13-7(10(17)18)3-8(15)16/h1-2,7,13H,3H2,(H,15,16)(H,17,18)
InChIKeyQWPFEPKGTIKWOR-UHFFFAOYSA-N
MW290.18 g/mol
LogP1.21
Rot. Bonds6

About 2-(3,5-difluoro-2-nitroanilino)butanedioic acid

2-(3,5-difluoro-2-nitroanilino)butanedioic acid (PubChem CID 115507496) has the molecular formula C10H8F2N2O6 and a molecular weight of 290.18 g/mol. Its IUPAC name is 2-(3,5-difluoro-2-nitroanilino)butanedioic acid.

Molecular Properties

Compound Name2-(3,5-difluoro-2-nitroanilino)butanedioic acid
PubChem CID115507496
Molecular FormulaC10H8F2N2O6
Molecular Weight290.18 g/mol
Exact Mass290.04
IUPAC Name2-(3,5-difluoro-2-nitroanilino)butanedioic acid
SMILESO=C(O)CC(Nc1cc(F)cc(F)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H8F2N2O6/c11-4-1-5(12)9(14(19)20)6(2-4)13-7(10(17)18)3-8(15)16/h1-2,7,13H,3H2,(H,15,16)(H,17,18)
InChIKeyQWPFEPKGTIKWOR-UHFFFAOYSA-N
XLogP1.21
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3,5-difluoro-2-nitroanilino)butanedioic acid 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

2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine
CID 115509740
(2S)-2-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol
CID 115508014
2-acetamido-3-(3,5-difluoro-2-nitrophenyl)sulfanylpropanoic acid
CID 107768586
3,5-difluoro-2-nitro-N-pent-4-en-2-ylaniline
CID 113466654
(2R)-2-(2,4-dinitroanilino)butanedioic acid
CID 15593838
N-(1-ethoxypropan-2-yl)-3,5-difluoro-2-nitroaniline
CID 113325521
6-(3,5-difluoro-2-nitroanilino)hexan-1-ol
CID 107848694
3,5-difluoro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline
CID 115507985
3,5-difluoro-2-nitro-N-octan-2-ylaniline
CID 115507826
2-(3,5-difluoro-2-nitroanilino)-N,N-dimethylacetamide
CID 115507715
3-(2,3,5-trifluoroanilino)butanoic acid
CID 62810258
3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline
CID 113325498

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluoro-2-nitroanilino)butanedioic acid?
The IUPAC name of 2-(3,5-difluoro-2-nitroanilino)butanedioic acid (CID 115507496) is 2-(3,5-difluoro-2-nitroanilino)butanedioic acid.
What is the SMILES notation for 2-(3,5-difluoro-2-nitroanilino)butanedioic acid?
The canonical SMILES for 2-(3,5-difluoro-2-nitroanilino)butanedioic acid is O=C(O)CC(Nc1cc(F)cc(F)c1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(3,5-difluoro-2-nitroanilino)butanedioic acid?
The InChIKey is QWPFEPKGTIKWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O6/c11-4-1-5(12)9(14(19)20)6(2-4)13-7(10(17)18)3-8(15)16/h1-2,7,13H,3H2,(H,15,16)(H,17,18).
What are the key properties of 2-(3,5-difluoro-2-nitroanilino)butanedioic acid?
2-(3,5-difluoro-2-nitroanilino)butanedioic acid has a molecular weight of 290.18 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluoro-2-nitroanilino)butanedioic acid is sourced from PubChem (CID 115507496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).