4-(N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid

C13H16N2O5 — CID 66245464

IUPAC4-(N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid
SMILESCCN(c1ccc([N+](=O)[O-])cc1)C1COCC1C(=O)O
InChIInChI=1S/C13H16N2O5/c1-2-14(12-8-20-7-11(12)13(16)17)9-3-5-10(6-4-9)15(18)19/h3-6,11-12H,2,7-8H2,1H3,(H,16,17)
InChIKeyZNFANOMBFXRAKH-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.52
Rot. Bonds5

About 4-(N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid

4-(N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid (PubChem CID 66245464) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-(N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid
PubChem CID66245464
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name4-(N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid
SMILESCCN(c1ccc([N+](=O)[O-])cc1)C1COCC1C(=O)O
InChIInChI=1S/C13H16N2O5/c1-2-14(12-8-20-7-11(12)13(16)17)9-3-5-10(6-4-9)15(18)19/h3-6,11-12H,2,7-8H2,1H3,(H,16,17)
InChIKeyZNFANOMBFXRAKH-UHFFFAOYSA-N
XLogP1.52
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
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

4-(N-ethyl-4-methyl-3-nitroanilino)oxolane-3-carboxylic acid
CID 66246251
4-(2-chloro-N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid
CID 66245660
4-[ethyl-(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid
CID 66245466
4-(3-nitro-N-propylanilino)oxolane-3-carboxylic acid
CID 66253611
4-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid
CID 66246061
4-[(2-bromo-4-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236437
4-[(1-methyl-4-nitropyrazol-3-yl)-propylamino]oxolane-3-carboxylic acid
CID 103079363
4-[(3-bromofuran-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 106889571
4-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 66220760
4-[[2-(dimethylamino)pyrimidin-4-yl]-ethylamino]oxolane-3-carboxylic acid
CID 66246649
4-[N-ethyl-2-(trifluoromethyl)anilino]oxolane-3-carboxylic acid
CID 66246049
4-[methyl-[1-(3-nitrophenyl)ethyl]amino]oxolane-3-carboxylic acid
CID 66266882

Frequently Asked Questions

What is the IUPAC name of 4-(N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid?
The IUPAC name of 4-(N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid (CID 66245464) is 4-(N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid.
What is the SMILES notation for 4-(N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid?
The canonical SMILES for 4-(N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid is CCN(c1ccc([N+](=O)[O-])cc1)C1COCC1C(=O)O.
What is the InChIKey of 4-(N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid?
The InChIKey is ZNFANOMBFXRAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-2-14(12-8-20-7-11(12)13(16)17)9-3-5-10(6-4-9)15(18)19/h3-6,11-12H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 4-(N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid?
4-(N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid is sourced from PubChem (CID 66245464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).