4-(2-amino-5-nitrophenyl)oxane-4-carboxylic acid

C12H14N2O5 — CID 106702274

IUPAC4-(2-amino-5-nitrophenyl)oxane-4-carboxylic acid
SMILESNc1ccc([N+](=O)[O-])cc1C1(C(=O)O)CCOCC1
InChIInChI=1S/C12H14N2O5/c13-10-2-1-8(14(17)18)7-9(10)12(11(15)16)3-5-19-6-4-12/h1-2,7H,3-6,13H2,(H,15,16)
InChIKeyNBPLMYULMFIDBW-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.31
Rot. Bonds3

About 4-(2-amino-5-nitrophenyl)oxane-4-carboxylic acid

4-(2-amino-5-nitrophenyl)oxane-4-carboxylic acid (PubChem CID 106702274) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 4-(2-amino-5-nitrophenyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-amino-5-nitrophenyl)oxane-4-carboxylic acid
PubChem CID106702274
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name4-(2-amino-5-nitrophenyl)oxane-4-carboxylic acid
SMILESNc1ccc([N+](=O)[O-])cc1C1(C(=O)O)CCOCC1
InChIInChI=1S/C12H14N2O5/c13-10-2-1-8(14(17)18)7-9(10)12(11(15)16)3-5-19-6-4-12/h1-2,7H,3-6,13H2,(H,15,16)
InChIKeyNBPLMYULMFIDBW-UHFFFAOYSA-N
XLogP1.31
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-nitrophenyl)oxane-4-carboxylic acid?
The IUPAC name of 4-(2-amino-5-nitrophenyl)oxane-4-carboxylic acid (CID 106702274) is 4-(2-amino-5-nitrophenyl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(2-amino-5-nitrophenyl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(2-amino-5-nitrophenyl)oxane-4-carboxylic acid is Nc1ccc([N+](=O)[O-])cc1C1(C(=O)O)CCOCC1.
What is the InChIKey of 4-(2-amino-5-nitrophenyl)oxane-4-carboxylic acid?
The InChIKey is NBPLMYULMFIDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c13-10-2-1-8(14(17)18)7-9(10)12(11(15)16)3-5-19-6-4-12/h1-2,7H,3-6,13H2,(H,15,16).
What are the key properties of 4-(2-amino-5-nitrophenyl)oxane-4-carboxylic acid?
4-(2-amino-5-nitrophenyl)oxane-4-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-nitrophenyl)oxane-4-carboxylic acid is sourced from PubChem (CID 106702274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).