4-nitro-3-[[[(2S)-oxetan-2-yl]methylamino]methyl]benzoic acid

C12H14N2O5 — CID 175853447

IUPAC4-nitro-3-[[[(2S)-oxetan-2-yl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(CNC[C@@H]2CCO2)c1
InChIInChI=1S/C12H14N2O5/c15-12(16)8-1-2-11(14(17)18)9(5-8)6-13-7-10-3-4-19-10/h1-2,5,10,13H,3-4,6-7H2,(H,15,16)/t10-/m0/s1
InChIKeyUGLYGKCLWUIQSA-JTQLQIEISA-N
MW266.25 g/mol
LogP1.17
Rot. Bonds6

About 4-nitro-3-[[[(2S)-oxetan-2-yl]methylamino]methyl]benzoic acid

4-nitro-3-[[[(2S)-oxetan-2-yl]methylamino]methyl]benzoic acid (PubChem CID 175853447) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 4-nitro-3-[[[(2S)-oxetan-2-yl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-nitro-3-[[[(2S)-oxetan-2-yl]methylamino]methyl]benzoic acid
PubChem CID175853447
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name4-nitro-3-[[[(2S)-oxetan-2-yl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(CNC[C@@H]2CCO2)c1
InChIInChI=1S/C12H14N2O5/c15-12(16)8-1-2-11(14(17)18)9(5-8)6-13-7-10-3-4-19-10/h1-2,5,10,13H,3-4,6-7H2,(H,15,16)/t10-/m0/s1
InChIKeyUGLYGKCLWUIQSA-JTQLQIEISA-N
XLogP1.17
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.17
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

2-nitro-6-[(oxolan-2-ylmethylamino)methyl]benzoic acid
CID 103234743
N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid
CID 126468065
3-[(3,3-dimethylbutylamino)methyl]-4-nitrobenzoic acid
CID 70346726
2-(2-nitrophenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 63063831
2-(2-nitrophenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 2874725
N-[(5-chloro-2-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 78998746
3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 55103551
benzyl 4-nitro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 178171681
4-iodo-3-[[(2S)-oxetan-2-yl]methylamino]benzoic acid
CID 175517386
4-(cyclopropylamino)-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7923143
2-fluoro-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid
CID 104699844
3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-nitrobenzoic acid
CID 70087450

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-[[[(2S)-oxetan-2-yl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-nitro-3-[[[(2S)-oxetan-2-yl]methylamino]methyl]benzoic acid (CID 175853447) is 4-nitro-3-[[[(2S)-oxetan-2-yl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-nitro-3-[[[(2S)-oxetan-2-yl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-nitro-3-[[[(2S)-oxetan-2-yl]methylamino]methyl]benzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(CNC[C@@H]2CCO2)c1.
What is the InChIKey of 4-nitro-3-[[[(2S)-oxetan-2-yl]methylamino]methyl]benzoic acid?
The InChIKey is UGLYGKCLWUIQSA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2O5/c15-12(16)8-1-2-11(14(17)18)9(5-8)6-13-7-10-3-4-19-10/h1-2,5,10,13H,3-4,6-7H2,(H,15,16)/t10-/m0/s1.
What are the key properties of 4-nitro-3-[[[(2S)-oxetan-2-yl]methylamino]methyl]benzoic acid?
4-nitro-3-[[[(2S)-oxetan-2-yl]methylamino]methyl]benzoic acid has a molecular weight of 266.25 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-[[[(2S)-oxetan-2-yl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 175853447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).