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

C14H18N2O5 — CID 66246251

IUPAC4-(N-ethyl-4-methyl-3-nitroanilino)oxolane-3-carboxylic acid
SMILESCCN(c1ccc(C)c([N+](=O)[O-])c1)C1COCC1C(=O)O
InChIInChI=1S/C14H18N2O5/c1-3-15(13-8-21-7-11(13)14(17)18)10-5-4-9(2)12(6-10)16(19)20/h4-6,11,13H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyAYFBBTUVGQMWTK-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.83
Rot. Bonds5

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

4-(N-ethyl-4-methyl-3-nitroanilino)oxolane-3-carboxylic acid (PubChem CID 66246251) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-(N-ethyl-4-methyl-3-nitroanilino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(N-ethyl-4-methyl-3-nitroanilino)oxolane-3-carboxylic acid
PubChem CID66246251
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name4-(N-ethyl-4-methyl-3-nitroanilino)oxolane-3-carboxylic acid
SMILESCCN(c1ccc(C)c([N+](=O)[O-])c1)C1COCC1C(=O)O
InChIInChI=1S/C14H18N2O5/c1-3-15(13-8-21-7-11(13)14(17)18)10-5-4-9(2)12(6-10)16(19)20/h4-6,11,13H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyAYFBBTUVGQMWTK-UHFFFAOYSA-N
XLogP1.83
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.83
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-nitroanilino)oxolane-3-carboxylic acid
CID 66245464
4-(3-nitro-N-propylanilino)oxolane-3-carboxylic acid
CID 66253611
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-[(1-methyl-4-nitropyrazol-3-yl)-propylamino]oxolane-3-carboxylic acid
CID 103079363
4-[(3-nitro-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid
CID 66254191
4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236601
methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate
CID 62911658
4-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid
CID 66246061
4-[methyl-(3-nitro-4-pyridinyl)amino]oxolane-3-carboxylic acid
CID 66235774
4-[(5-cyano-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid
CID 103470003
3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol
CID 113468956

Frequently Asked Questions

What is the IUPAC name of 4-(N-ethyl-4-methyl-3-nitroanilino)oxolane-3-carboxylic acid?
The IUPAC name of 4-(N-ethyl-4-methyl-3-nitroanilino)oxolane-3-carboxylic acid (CID 66246251) is 4-(N-ethyl-4-methyl-3-nitroanilino)oxolane-3-carboxylic acid.
What is the SMILES notation for 4-(N-ethyl-4-methyl-3-nitroanilino)oxolane-3-carboxylic acid?
The canonical SMILES for 4-(N-ethyl-4-methyl-3-nitroanilino)oxolane-3-carboxylic acid is CCN(c1ccc(C)c([N+](=O)[O-])c1)C1COCC1C(=O)O.
What is the InChIKey of 4-(N-ethyl-4-methyl-3-nitroanilino)oxolane-3-carboxylic acid?
The InChIKey is AYFBBTUVGQMWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-3-15(13-8-21-7-11(13)14(17)18)10-5-4-9(2)12(6-10)16(19)20/h4-6,11,13H,3,7-8H2,1-2H3,(H,17,18).
What are the key properties of 4-(N-ethyl-4-methyl-3-nitroanilino)oxolane-3-carboxylic acid?
4-(N-ethyl-4-methyl-3-nitroanilino)oxolane-3-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 1.83, 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-methyl-3-nitroanilino)oxolane-3-carboxylic acid is sourced from PubChem (CID 66246251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).