3-(methylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide

C11H11N5O4 — CID 106408432

IUPAC3-(methylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
SMILESCNc1cccc(C(=O)NCc2ncon2)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O4/c1-12-8-4-2-3-7(10(8)16(18)19)11(17)13-5-9-14-6-20-15-9/h2-4,6,12H,5H2,1H3,(H,13,17)
InChIKeyJDWNIULJYBAXHO-UHFFFAOYSA-N
MW277.24 g/mol
LogP0.95
Rot. Bonds5

About 3-(methylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide

3-(methylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide (PubChem CID 106408432) has the molecular formula C11H11N5O4 and a molecular weight of 277.24 g/mol. Its IUPAC name is 3-(methylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-(methylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
PubChem CID106408432
Molecular FormulaC11H11N5O4
Molecular Weight277.24 g/mol
Exact Mass277.08
IUPAC Name3-(methylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
SMILESCNc1cccc(C(=O)NCc2ncon2)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O4/c1-12-8-4-2-3-7(10(8)16(18)19)11(17)13-5-9-14-6-20-15-9/h2-4,6,12H,5H2,1H3,(H,13,17)
InChIKeyJDWNIULJYBAXHO-UHFFFAOYSA-N
XLogP0.95
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 50.95
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-(ethylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106408519
3-(methylamino)-2-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 115548346
3-(methylamino)-2-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 115548761
1-N-methyl-2-nitro-3-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine
CID 106412197
2,3-dihydroxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 114183968
3-(methylamino)-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 115548497
N-[(3-bromothiophen-2-yl)methyl]-3-(methylamino)-2-nitrobenzamide
CID 115549297
2-amino-3-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106391343
3-(methylamino)-2-nitro-N-pentylbenzamide
CID 115548093
2-amino-3-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106397156
3-(methylamino)-2-nitro-N-(6-oxo-1H-pyridazin-3-yl)benzamide
CID 116788082
2-fluoro-3-methyl-5-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106396090

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
The IUPAC name of 3-(methylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide (CID 106408432) is 3-(methylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide.
What is the SMILES notation for 3-(methylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
The canonical SMILES for 3-(methylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide is CNc1cccc(C(=O)NCc2ncon2)c1[N+](=O)[O-].
What is the InChIKey of 3-(methylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
The InChIKey is JDWNIULJYBAXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4/c1-12-8-4-2-3-7(10(8)16(18)19)11(17)13-5-9-14-6-20-15-9/h2-4,6,12H,5H2,1H3,(H,13,17).
What are the key properties of 3-(methylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
3-(methylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide has a molecular weight of 277.24 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide is sourced from PubChem (CID 106408432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).