4-methyl-3-nitro-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid

C12H12N4O5 — CID 106401059

IUPAC4-methyl-3-nitro-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
SMILESCc1c(NCCc2ncon2)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O5/c1-7-9(13-3-2-11-14-6-21-15-11)4-8(12(17)18)5-10(7)16(19)20/h4-6,13H,2-3H2,1H3,(H,17,18)
InChIKeyPAUCFRRXYQNDTI-UHFFFAOYSA-N
MW292.25 g/mol
LogP1.64
Rot. Bonds6

About 4-methyl-3-nitro-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid

4-methyl-3-nitro-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid (PubChem CID 106401059) has the molecular formula C12H12N4O5 and a molecular weight of 292.25 g/mol. Its IUPAC name is 4-methyl-3-nitro-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-nitro-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
PubChem CID106401059
Molecular FormulaC12H12N4O5
Molecular Weight292.25 g/mol
Exact Mass292.08
IUPAC Name4-methyl-3-nitro-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
SMILESCc1c(NCCc2ncon2)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O5/c1-7-9(13-3-2-11-14-6-21-15-11)4-8(12(17)18)5-10(7)16(19)20/h4-6,13H,2-3H2,1H3,(H,17,18)
InChIKeyPAUCFRRXYQNDTI-UHFFFAOYSA-N
XLogP1.64
TPSA131.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid
CID 62487645
2-methyl-4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]aniline
CID 106404427
5-methyl-3-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyridin-2-amine
CID 106404269
4-methyl-3-nitro-5-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid
CID 106429648
4-methyl-3-nitro-5-(pent-4-enylamino)benzoic acid
CID 114264915
4-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid
CID 106373099
2-tert-butyl-6-[2-(1,2,4-oxadiazol-3-yl)ethylamino]pyridine-4-carboxylic acid
CID 106401037
4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propoxyaniline
CID 106404528
4-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid
CID 82873361
2-methyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
CID 114184042
4-amino-N-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzamide
CID 106393963
4-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
CID 114183794

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid?
The IUPAC name of 4-methyl-3-nitro-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid (CID 106401059) is 4-methyl-3-nitro-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid.
What is the SMILES notation for 4-methyl-3-nitro-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid?
The canonical SMILES for 4-methyl-3-nitro-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid is Cc1c(NCCc2ncon2)cc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid?
The InChIKey is PAUCFRRXYQNDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O5/c1-7-9(13-3-2-11-14-6-21-15-11)4-8(12(17)18)5-10(7)16(19)20/h4-6,13H,2-3H2,1H3,(H,17,18).
What are the key properties of 4-methyl-3-nitro-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid?
4-methyl-3-nitro-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid has a molecular weight of 292.25 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid is sourced from PubChem (CID 106401059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).