4-[(2-bromo-4-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid

C13H15BrN2O5 — CID 66236437

IUPAC4-[(2-bromo-4-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(Cc1ccc([N+](=O)[O-])cc1Br)C1COCC1C(=O)O
InChIInChI=1S/C13H15BrN2O5/c1-15(12-7-21-6-10(12)13(17)18)5-8-2-3-9(16(19)20)4-11(8)14/h2-4,10,12H,5-7H2,1H3,(H,17,18)
InChIKeyADIVEYMVDIITOV-UHFFFAOYSA-N
MW359.18 g/mol
LogP1.89
Rot. Bonds5

About 4-[(2-bromo-4-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid

4-[(2-bromo-4-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid (PubChem CID 66236437) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is 4-[(2-bromo-4-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-bromo-4-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid
PubChem CID66236437
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Name4-[(2-bromo-4-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(Cc1ccc([N+](=O)[O-])cc1Br)C1COCC1C(=O)O
InChIInChI=1S/C13H15BrN2O5/c1-15(12-7-21-6-10(12)13(17)18)5-8-2-3-9(16(19)20)4-11(8)14/h2-4,10,12H,5-7H2,1H3,(H,17,18)
InChIKeyADIVEYMVDIITOV-UHFFFAOYSA-N
XLogP1.89
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 51.89
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-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237808
4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236601
4-[(2,4-difluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66235385
3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid
CID 60986663
4-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid
CID 66246061
4-(N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid
CID 66245464
4-[(2-cyano-5-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237001
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-[methyl-[1-(3-nitrophenyl)ethyl]amino]oxolane-3-carboxylic acid
CID 66266882
4-[(2-chlorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237823
1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79370444

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(2-bromo-4-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid (CID 66236437) is 4-[(2-bromo-4-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2-bromo-4-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2-bromo-4-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid is CN(Cc1ccc([N+](=O)[O-])cc1Br)C1COCC1C(=O)O.
What is the InChIKey of 4-[(2-bromo-4-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid?
The InChIKey is ADIVEYMVDIITOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O5/c1-15(12-7-21-6-10(12)13(17)18)5-8-2-3-9(16(19)20)4-11(8)14/h2-4,10,12H,5-7H2,1H3,(H,17,18).
What are the key properties of 4-[(2-bromo-4-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid?
4-[(2-bromo-4-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid has a molecular weight of 359.18 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66236437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).