3-(2,4-dinitroanilino)oxolane-3-carboxylic acid

C11H11N3O7 — CID 64888318

IUPAC3-(2,4-dinitroanilino)oxolane-3-carboxylic acid
SMILESO=C(O)C1(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCOC1
InChIInChI=1S/C11H11N3O7/c15-10(16)11(3-4-21-6-11)12-8-2-1-7(13(17)18)5-9(8)14(19)20/h1-2,5,12H,3-4,6H2,(H,15,16)
InChIKeyYBRKVMGHLQQCAQ-UHFFFAOYSA-N
MW297.22 g/mol
LogP1.16
Rot. Bonds5

About 3-(2,4-dinitroanilino)oxolane-3-carboxylic acid

3-(2,4-dinitroanilino)oxolane-3-carboxylic acid (PubChem CID 64888318) has the molecular formula C11H11N3O7 and a molecular weight of 297.22 g/mol. Its IUPAC name is 3-(2,4-dinitroanilino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-dinitroanilino)oxolane-3-carboxylic acid
PubChem CID64888318
Molecular FormulaC11H11N3O7
Molecular Weight297.22 g/mol
Exact Mass297.06
IUPAC Name3-(2,4-dinitroanilino)oxolane-3-carboxylic acid
SMILESO=C(O)C1(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCOC1
InChIInChI=1S/C11H11N3O7/c15-10(16)11(3-4-21-6-11)12-8-2-1-7(13(17)18)5-9(8)14(19)20/h1-2,5,12H,3-4,6H2,(H,15,16)
InChIKeyYBRKVMGHLQQCAQ-UHFFFAOYSA-N
XLogP1.16
TPSA144.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-chloro-2-nitroanilino)oxolane-3-carboxylic acid
CID 64887931
4-(4-cyano-2-nitroanilino)oxane-4-carboxylic acid
CID 115292235
3-[(2-fluoro-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid
CID 64889965
3-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 64888789
3-(3-methyl-5-nitroanilino)oxolane-3-carboxylic acid
CID 112648648
3-[(3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid
CID 64889835
3-[(5-bromo-3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid
CID 64888507
1-(4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 61291030
(2,4-dinitrophenyl)carbamic acid
CID 154114547
1-[2-(difluoromethyl)-4-nitroanilino]cyclopentane-1-carboxylic acid
CID 63749161
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid
CID 122108235
3-[(2-chloro-6-nitrobenzoyl)amino]oxolane-3-carboxylic acid
CID 64890571

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dinitroanilino)oxolane-3-carboxylic acid?
The IUPAC name of 3-(2,4-dinitroanilino)oxolane-3-carboxylic acid (CID 64888318) is 3-(2,4-dinitroanilino)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-(2,4-dinitroanilino)oxolane-3-carboxylic acid?
The canonical SMILES for 3-(2,4-dinitroanilino)oxolane-3-carboxylic acid is O=C(O)C1(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCOC1.
What is the InChIKey of 3-(2,4-dinitroanilino)oxolane-3-carboxylic acid?
The InChIKey is YBRKVMGHLQQCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O7/c15-10(16)11(3-4-21-6-11)12-8-2-1-7(13(17)18)5-9(8)14(19)20/h1-2,5,12H,3-4,6H2,(H,15,16).
What are the key properties of 3-(2,4-dinitroanilino)oxolane-3-carboxylic acid?
3-(2,4-dinitroanilino)oxolane-3-carboxylic acid has a molecular weight of 297.22 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dinitroanilino)oxolane-3-carboxylic acid is sourced from PubChem (CID 64888318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).