3-[(3-methyl-1,2-oxazol-5-yl)methylamino]-4-nitrobenzoic acid

C12H11N3O5 — CID 82784162

IUPAC3-[(3-methyl-1,2-oxazol-5-yl)methylamino]-4-nitrobenzoic acid
SMILESCc1cc(CNc2cc(C(=O)O)ccc2[N+](=O)[O-])on1
InChIInChI=1S/C12H11N3O5/c1-7-4-9(20-14-7)6-13-10-5-8(12(16)17)2-3-11(10)15(18)19/h2-5,13H,6H2,1H3,(H,16,17)
InChIKeyJFPVDSOOHRHKRY-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.20
Rot. Bonds5

About 3-[(3-methyl-1,2-oxazol-5-yl)methylamino]-4-nitrobenzoic acid

3-[(3-methyl-1,2-oxazol-5-yl)methylamino]-4-nitrobenzoic acid (PubChem CID 82784162) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 3-[(3-methyl-1,2-oxazol-5-yl)methylamino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(3-methyl-1,2-oxazol-5-yl)methylamino]-4-nitrobenzoic acid
PubChem CID82784162
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name3-[(3-methyl-1,2-oxazol-5-yl)methylamino]-4-nitrobenzoic acid
SMILESCc1cc(CNc2cc(C(=O)O)ccc2[N+](=O)[O-])on1
InChIInChI=1S/C12H11N3O5/c1-7-4-9(20-14-7)6-13-10-5-8(12(16)17)2-3-11(10)15(18)19/h2-5,13H,6H2,1H3,(H,16,17)
InChIKeyJFPVDSOOHRHKRY-UHFFFAOYSA-N
XLogP2.20
TPSA118.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline
CID 62376263
6-[(3-methyl-1,2-oxazol-5-yl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81438582
3-[(4,5-dimethylthiophen-2-yl)methylamino]-4-nitrobenzoic acid
CID 82769414
5-fluoro-4-iodo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline
CID 66099465
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229
6-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471532
4-amino-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitrobenzamide
CID 49082954
2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline
CID 60720638
3-[(3-methylimidazol-4-yl)methylamino]-4-nitrobenzoic acid
CID 172762433
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
4-nitro-3-(pyridazin-3-ylmethylamino)benzoic acid
CID 106896435
4-nitro-3-(propan-2-ylamino)benzoic acid;hydrochloride
CID 70089128

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-1,2-oxazol-5-yl)methylamino]-4-nitrobenzoic acid?
The IUPAC name of 3-[(3-methyl-1,2-oxazol-5-yl)methylamino]-4-nitrobenzoic acid (CID 82784162) is 3-[(3-methyl-1,2-oxazol-5-yl)methylamino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[(3-methyl-1,2-oxazol-5-yl)methylamino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[(3-methyl-1,2-oxazol-5-yl)methylamino]-4-nitrobenzoic acid is Cc1cc(CNc2cc(C(=O)O)ccc2[N+](=O)[O-])on1.
What is the InChIKey of 3-[(3-methyl-1,2-oxazol-5-yl)methylamino]-4-nitrobenzoic acid?
The InChIKey is JFPVDSOOHRHKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-7-4-9(20-14-7)6-13-10-5-8(12(16)17)2-3-11(10)15(18)19/h2-5,13H,6H2,1H3,(H,16,17).
What are the key properties of 3-[(3-methyl-1,2-oxazol-5-yl)methylamino]-4-nitrobenzoic acid?
3-[(3-methyl-1,2-oxazol-5-yl)methylamino]-4-nitrobenzoic acid has a molecular weight of 277.24 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-1,2-oxazol-5-yl)methylamino]-4-nitrobenzoic acid is sourced from PubChem (CID 82784162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).