4-(2-chloro-N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid

C13H15ClN2O5 — CID 66245660

IUPAC4-(2-chloro-N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid
SMILESCCN(c1ccc([N+](=O)[O-])cc1Cl)C1COCC1C(=O)O
InChIInChI=1S/C13H15ClN2O5/c1-2-15(12-7-21-6-9(12)13(17)18)11-4-3-8(16(19)20)5-10(11)14/h3-5,9,12H,2,6-7H2,1H3,(H,17,18)
InChIKeyIEWLCZFMBAWRIP-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.17
Rot. Bonds5

About 4-(2-chloro-N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid

4-(2-chloro-N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid (PubChem CID 66245660) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.73 g/mol. Its IUPAC name is 4-(2-chloro-N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid
PubChem CID66245660
Molecular FormulaC13H15ClN2O5
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Name4-(2-chloro-N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid
SMILESCCN(c1ccc([N+](=O)[O-])cc1Cl)C1COCC1C(=O)O
InChIInChI=1S/C13H15ClN2O5/c1-2-15(12-7-21-6-9(12)13(17)18)11-4-3-8(16(19)20)5-10(11)14/h3-5,9,12H,2,6-7H2,1H3,(H,17,18)
InChIKeyIEWLCZFMBAWRIP-UHFFFAOYSA-N
XLogP2.17
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.17
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'}

Analyze 4-(2-chloro-N-ethyl-4-nitroanilino)oxolane-3-carboxylic 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

4-(N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid
CID 66245464
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-(N-ethyl-4-methyl-3-nitroanilino)oxolane-3-carboxylic acid
CID 66246251
4-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid
CID 66246061
2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid
CID 54949262
4-[(2-bromo-4-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236437
4-[(3-nitro-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid
CID 66254191
4-[methyl-[1-(3-nitrophenyl)ethyl]amino]oxolane-3-carboxylic acid
CID 66266882
4-[(3-cyano-2,6-dimethyl-4-pyridinyl)-ethylamino]oxolane-3-carboxylic acid
CID 81060905
4-[(1-methyl-4-nitropyrazol-3-yl)-propylamino]oxolane-3-carboxylic acid
CID 103079363
4-[(3-chloro-4-fluorophenyl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 81157408

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid?
The IUPAC name of 4-(2-chloro-N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid (CID 66245660) is 4-(2-chloro-N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid?
The canonical SMILES for 4-(2-chloro-N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid is CCN(c1ccc([N+](=O)[O-])cc1Cl)C1COCC1C(=O)O.
What is the InChIKey of 4-(2-chloro-N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid?
The InChIKey is IEWLCZFMBAWRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c1-2-15(12-7-21-6-9(12)13(17)18)11-4-3-8(16(19)20)5-10(11)14/h3-5,9,12H,2,6-7H2,1H3,(H,17,18).
What are the key properties of 4-(2-chloro-N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid?
4-(2-chloro-N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid has a molecular weight of 314.73 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid is sourced from PubChem (CID 66245660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).