3-[(2-fluoro-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid

C12H11FN2O6 — CID 64889965

IUPAC3-[(2-fluoro-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOC1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H11FN2O6/c13-9-2-1-7(15(19)20)5-8(9)10(16)14-12(11(17)18)3-4-21-6-12/h1-2,5H,3-4,6H2,(H,14,16)(H,17,18)
InChIKeySXJMDBVNRMWXDU-UHFFFAOYSA-N
MW298.23 g/mol
LogP0.71
Rot. Bonds4

About 3-[(2-fluoro-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid

3-[(2-fluoro-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid (PubChem CID 64889965) has the molecular formula C12H11FN2O6 and a molecular weight of 298.23 g/mol. Its IUPAC name is 3-[(2-fluoro-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-fluoro-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid
PubChem CID64889965
Molecular FormulaC12H11FN2O6
Molecular Weight298.23 g/mol
Exact Mass298.06
IUPAC Name3-[(2-fluoro-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOC1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H11FN2O6/c13-9-2-1-7(15(19)20)5-8(9)10(16)14-12(11(17)18)3-4-21-6-12/h1-2,5H,3-4,6H2,(H,14,16)(H,17,18)
InChIKeySXJMDBVNRMWXDU-UHFFFAOYSA-N
XLogP0.71
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 50.71
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

3-[(2,4-dimethyl-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid
CID 122108235
3-[(4-chloro-2,5-difluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 82783105
4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid
CID 115291662
3-(2,4-dinitroanilino)oxolane-3-carboxylic acid
CID 64888318
3-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 64888789
3-[(3,4,5-trifluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 64890377
3-[(4-fluoro-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 64890379
3-[(3-bromo-4-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 103925896
3-[(4-fluoro-2-iodobenzoyl)amino]oxolane-3-carboxylic acid
CID 113352905
3-[(5-chloro-2-iodobenzoyl)amino]oxolane-3-carboxylic acid
CID 103925892
1-[(2-chloro-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43427424
3-[(4-bromo-3-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 64889400

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(2-fluoro-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid (CID 64889965) is 3-[(2-fluoro-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(2-fluoro-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(2-fluoro-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid is O=C(NC1(C(=O)O)CCOC1)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 3-[(2-fluoro-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid?
The InChIKey is SXJMDBVNRMWXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O6/c13-9-2-1-7(15(19)20)5-8(9)10(16)14-12(11(17)18)3-4-21-6-12/h1-2,5H,3-4,6H2,(H,14,16)(H,17,18).
What are the key properties of 3-[(2-fluoro-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid?
3-[(2-fluoro-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid has a molecular weight of 298.23 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 64889965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).