5-[(3,5-difluoro-2-nitroanilino)methyl]oxolane-2-carboxylic acid

C12H12F2N2O5 — CID 115507487

IUPAC5-[(3,5-difluoro-2-nitroanilino)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CNc2cc(F)cc(F)c2[N+](=O)[O-])O1
InChIInChI=1S/C12H12F2N2O5/c13-6-3-8(14)11(16(19)20)9(4-6)15-5-7-1-2-10(21-7)12(17)18/h3-4,7,10,15H,1-2,5H2,(H,17,18)
InChIKeyGIUFKCJBXSQOMA-UHFFFAOYSA-N
MW302.23 g/mol
LogP1.92
Rot. Bonds5

About 5-[(3,5-difluoro-2-nitroanilino)methyl]oxolane-2-carboxylic acid

5-[(3,5-difluoro-2-nitroanilino)methyl]oxolane-2-carboxylic acid (PubChem CID 115507487) has the molecular formula C12H12F2N2O5 and a molecular weight of 302.23 g/mol. Its IUPAC name is 5-[(3,5-difluoro-2-nitroanilino)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,5-difluoro-2-nitroanilino)methyl]oxolane-2-carboxylic acid
PubChem CID115507487
Molecular FormulaC12H12F2N2O5
Molecular Weight302.23 g/mol
Exact Mass302.07
IUPAC Name5-[(3,5-difluoro-2-nitroanilino)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CNc2cc(F)cc(F)c2[N+](=O)[O-])O1
InChIInChI=1S/C12H12F2N2O5/c13-6-3-8(14)11(16(19)20)9(4-6)15-5-7-1-2-10(21-7)12(17)18/h3-4,7,10,15H,1-2,5H2,(H,17,18)
InChIKeyGIUFKCJBXSQOMA-UHFFFAOYSA-N
XLogP1.92
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 51.92
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[(4-ethylcyclohexyl)methyl]-3,5-difluoro-2-nitroaniline
CID 115507763
5-[(4-fluoro-2-nitroanilino)methyl]oxolane-2-carboxamide
CID 133380679
N-[(1,1-dioxothiolan-2-yl)methyl]-3,5-difluoro-2-nitroaniline
CID 115508038
N-(3-cyclopentylpropyl)-3,5-difluoro-2-nitroaniline
CID 106012836
N-[(1-ethylpyrrolidin-3-yl)methyl]-3,5-difluoro-2-nitroaniline
CID 115507744
5-[(3-cyano-4-nitroanilino)methyl]oxolane-2-carboxylic acid
CID 115499958
5-[(5-methyl-2-nitroanilino)methyl]oxolane-2-carboxamide
CID 133380696
2-(3,5-difluoro-2-nitroanilino)-N,N-dimethylacetamide
CID 115507715
2-cyclopropyl-2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine
CID 115509806
5-[(2-ethylanilino)methyl]oxolane-2-carboxylic acid
CID 103235884
5-(3,5-difluoro-2-nitroanilino)pentanamide
CID 106239018
3-(3,5-difluoro-2-nitroanilino)-N-methylpropanamide
CID 113325523

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-difluoro-2-nitroanilino)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(3,5-difluoro-2-nitroanilino)methyl]oxolane-2-carboxylic acid (CID 115507487) is 5-[(3,5-difluoro-2-nitroanilino)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(3,5-difluoro-2-nitroanilino)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(3,5-difluoro-2-nitroanilino)methyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(CNc2cc(F)cc(F)c2[N+](=O)[O-])O1.
What is the InChIKey of 5-[(3,5-difluoro-2-nitroanilino)methyl]oxolane-2-carboxylic acid?
The InChIKey is GIUFKCJBXSQOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O5/c13-6-3-8(14)11(16(19)20)9(4-6)15-5-7-1-2-10(21-7)12(17)18/h3-4,7,10,15H,1-2,5H2,(H,17,18).
What are the key properties of 5-[(3,5-difluoro-2-nitroanilino)methyl]oxolane-2-carboxylic acid?
5-[(3,5-difluoro-2-nitroanilino)methyl]oxolane-2-carboxylic acid has a molecular weight of 302.23 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-difluoro-2-nitroanilino)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 115507487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).