5-[[(4-nitrophenyl)methylamino]methyl]oxolane-2-carboxylic acid

C13H16N2O5 — CID 103239714

IUPAC5-[[(4-nitrophenyl)methylamino]methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C13H16N2O5/c16-13(17)12-6-5-11(20-12)8-14-7-9-1-3-10(4-2-9)15(18)19/h1-4,11-12,14H,5-8H2,(H,16,17)
InChIKeyHIYMFHXNFPTEGP-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.32
Rot. Bonds6

About 5-[[(4-nitrophenyl)methylamino]methyl]oxolane-2-carboxylic acid

5-[[(4-nitrophenyl)methylamino]methyl]oxolane-2-carboxylic acid (PubChem CID 103239714) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-[[(4-nitrophenyl)methylamino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-nitrophenyl)methylamino]methyl]oxolane-2-carboxylic acid
PubChem CID103239714
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name5-[[(4-nitrophenyl)methylamino]methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C13H16N2O5/c16-13(17)12-6-5-11(20-12)8-14-7-9-1-3-10(4-2-9)15(18)19/h1-4,11-12,14H,5-8H2,(H,16,17)
InChIKeyHIYMFHXNFPTEGP-UHFFFAOYSA-N
XLogP1.32
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.32
H-Bond Donors ≤ 52
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

1-(1,3-dioxan-4-yl)-N-[(4-nitrophenyl)methyl]methanamine
CID 81101193
N-[(4-nitrophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
CID 102896886
N-cyclopropyl-3-[(4-nitrophenyl)methylamino]propanamide
CID 62316575
[5-[[(4-nitrophenyl)methylamino]methyl]furan-2-yl]methanol
CID 64592355
1-(5-methyloxolan-2-yl)-2-(4-nitrophenyl)ethanone
CID 81330159
2-cyclopentyl-N-[(4-nitrophenyl)methyl]acetamide
CID 47312023
5-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]oxolane-2-carboxylic acid
CID 103243336
N-[(4-nitrophenyl)methyl]cyclopropanecarboxamide
CID 61062523
1-(4-ethylmorpholin-2-yl)-N-[(4-nitrophenyl)methyl]methanamine
CID 78946835
N-cyclopropyl-N-methyl-2-[(4-nitrophenyl)methylamino]acetamide
CID 61488726
5-[(3,5-difluoro-2-nitroanilino)methyl]oxolane-2-carboxylic acid
CID 115507487
5-[(2-methylpropylamino)methyl]oxolane-2-carboxylic acid
CID 103231044

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-nitrophenyl)methylamino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[(4-nitrophenyl)methylamino]methyl]oxolane-2-carboxylic acid (CID 103239714) is 5-[[(4-nitrophenyl)methylamino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[(4-nitrophenyl)methylamino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[(4-nitrophenyl)methylamino]methyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(CNCc2ccc([N+](=O)[O-])cc2)O1.
What is the InChIKey of 5-[[(4-nitrophenyl)methylamino]methyl]oxolane-2-carboxylic acid?
The InChIKey is HIYMFHXNFPTEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-13(17)12-6-5-11(20-12)8-14-7-9-1-3-10(4-2-9)15(18)19/h1-4,11-12,14H,5-8H2,(H,16,17).
What are the key properties of 5-[[(4-nitrophenyl)methylamino]methyl]oxolane-2-carboxylic acid?
5-[[(4-nitrophenyl)methylamino]methyl]oxolane-2-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-nitrophenyl)methylamino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 103239714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).