4-(4-methoxy-2-nitroanilino)oxolane-3-carboxylic acid

C12H14N2O6 — CID 66238912

IUPAC4-(4-methoxy-2-nitroanilino)oxolane-3-carboxylic acid
SMILESCOc1ccc(NC2COCC2C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O6/c1-19-7-2-3-9(11(4-7)14(17)18)13-10-6-20-5-8(10)12(15)16/h2-4,8,10,13H,5-6H2,1H3,(H,15,16)
InChIKeyHBVZANIJVZBHAO-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.11
Rot. Bonds5

About 4-(4-methoxy-2-nitroanilino)oxolane-3-carboxylic acid

4-(4-methoxy-2-nitroanilino)oxolane-3-carboxylic acid (PubChem CID 66238912) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 4-(4-methoxy-2-nitroanilino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxy-2-nitroanilino)oxolane-3-carboxylic acid
PubChem CID66238912
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name4-(4-methoxy-2-nitroanilino)oxolane-3-carboxylic acid
SMILESCOc1ccc(NC2COCC2C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O6/c1-19-7-2-3-9(11(4-7)14(17)18)13-10-6-20-5-8(10)12(15)16/h2-4,8,10,13H,5-6H2,1H3,(H,15,16)
InChIKeyHBVZANIJVZBHAO-UHFFFAOYSA-N
XLogP1.11
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 60808258
4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxolane-3-carboxylic acid
CID 66238707
N-(2,6-dimethylcyclohexyl)-4-methoxy-2-nitroaniline
CID 43717852
N-(4-methoxy-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43081409
4-methoxy-N-(2-methylsulfonylcyclopentyl)-2-nitroaniline
CID 65044475
N-(4-methoxy-2-nitrophenyl)-3-methyloxetane-3-carboxamide
CID 146022348
4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid
CID 79172604
(2S,3S,4S,5R)-2-(hydroxymethyl)-5-(4-methoxy-2-nitroanilino)oxolane-3,4-diol
CID 7295978
3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 5142693
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 8930758
N-(4-methoxy-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61230837

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2-nitroanilino)oxolane-3-carboxylic acid?
The IUPAC name of 4-(4-methoxy-2-nitroanilino)oxolane-3-carboxylic acid (CID 66238912) is 4-(4-methoxy-2-nitroanilino)oxolane-3-carboxylic acid.
What is the SMILES notation for 4-(4-methoxy-2-nitroanilino)oxolane-3-carboxylic acid?
The canonical SMILES for 4-(4-methoxy-2-nitroanilino)oxolane-3-carboxylic acid is COc1ccc(NC2COCC2C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-methoxy-2-nitroanilino)oxolane-3-carboxylic acid?
The InChIKey is HBVZANIJVZBHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-19-7-2-3-9(11(4-7)14(17)18)13-10-6-20-5-8(10)12(15)16/h2-4,8,10,13H,5-6H2,1H3,(H,15,16).
What are the key properties of 4-(4-methoxy-2-nitroanilino)oxolane-3-carboxylic acid?
4-(4-methoxy-2-nitroanilino)oxolane-3-carboxylic acid has a molecular weight of 282.25 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2-nitroanilino)oxolane-3-carboxylic acid is sourced from PubChem (CID 66238912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).