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

C11H10N4O5 — CID 106400542

IUPAC5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-nitrobenzoic acid
SMILESCc1nc(CNc2ccc([N+](=O)[O-])c(C(=O)O)c2)no1
InChIInChI=1S/C11H10N4O5/c1-6-13-10(14-20-6)5-12-7-2-3-9(15(18)19)8(4-7)11(16)17/h2-4,12H,5H2,1H3,(H,16,17)
InChIKeyREBDQHKCNCTHDR-UHFFFAOYSA-N
MW278.22 g/mol
LogP1.60
Rot. Bonds5

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

5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-nitrobenzoic acid (PubChem CID 106400542) has the molecular formula C11H10N4O5 and a molecular weight of 278.22 g/mol. Its IUPAC name is 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-nitrobenzoic acid
PubChem CID106400542
Molecular FormulaC11H10N4O5
Molecular Weight278.22 g/mol
Exact Mass278.07
IUPAC Name5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-nitrobenzoic acid
SMILESCc1nc(CNc2ccc([N+](=O)[O-])c(C(=O)O)c2)no1
InChIInChI=1S/C11H10N4O5/c1-6-13-10(14-20-6)5-12-7-2-3-9(15(18)19)8(4-7)11(16)17/h2-4,12H,5H2,1H3,(H,16,17)
InChIKeyREBDQHKCNCTHDR-UHFFFAOYSA-N
XLogP1.60
TPSA131.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 51.60
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-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline
CID 103703220
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-nitrobenzoic acid
CID 79232708
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(trifluoromethyl)benzoic acid
CID 106409510
5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid
CID 45444592
1-[2-amino-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]phenyl]ethanone
CID 106393014
5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoic acid
CID 63283620
5-(2-hydroxyethylamino)-2-nitrobenzoic acid
CID 60649633
1-(4-ethyl-3-nitrophenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 84585012
2-methyl-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402861
5-amino-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid
CID 106407259
5-[(3-chlorophenyl)methylamino]-2-nitrobenzoic acid
CID 45444222
2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402619

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-nitrobenzoic acid?
The IUPAC name of 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-nitrobenzoic acid (CID 106400542) is 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-nitrobenzoic acid?
The canonical SMILES for 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-nitrobenzoic acid is Cc1nc(CNc2ccc([N+](=O)[O-])c(C(=O)O)c2)no1.
What is the InChIKey of 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-nitrobenzoic acid?
The InChIKey is REBDQHKCNCTHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O5/c1-6-13-10(14-20-6)5-12-7-2-3-9(15(18)19)8(4-7)11(16)17/h2-4,12H,5H2,1H3,(H,16,17).
What are the key properties of 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-nitrobenzoic acid?
5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-nitrobenzoic acid has a molecular weight of 278.22 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-nitrobenzoic acid is sourced from PubChem (CID 106400542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).