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

C10H9N5O4 — CID 106408394

IUPAC3-amino-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
SMILESNc1cc(C(=O)NCc2ncon2)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9N5O4/c11-7-3-6(1-2-8(7)15(17)18)10(16)12-4-9-13-5-19-14-9/h1-3,5H,4,11H2,(H,12,16)
InChIKeyJYQCCEYGDFXUFE-UHFFFAOYSA-N
MW263.21 g/mol
LogP0.49
Rot. Bonds4

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

3-amino-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide (PubChem CID 106408394) has the molecular formula C10H9N5O4 and a molecular weight of 263.21 g/mol. Its IUPAC name is 3-amino-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-amino-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
PubChem CID106408394
Molecular FormulaC10H9N5O4
Molecular Weight263.21 g/mol
Exact Mass263.07
IUPAC Name3-amino-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
SMILESNc1cc(C(=O)NCc2ncon2)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9N5O4/c11-7-3-6(1-2-8(7)15(17)18)10(16)12-4-9-13-5-19-14-9/h1-3,5H,4,11H2,(H,12,16)
InChIKeyJYQCCEYGDFXUFE-UHFFFAOYSA-N
XLogP0.49
TPSA137.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(2,2-difluoroethyl)-4-nitrobenzamide
CID 113304064
3-(3-aminoprop-1-ynyl)-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406870
2-(methylamino)-N-(1,2,4-oxadiazol-3-ylmethyl)pyridine-4-carboxamide
CID 114185141
N-(1,2,4-oxadiazol-3-ylmethyl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 106397173
3-amino-N-[2-(diethylamino)ethyl]-4-nitrobenzamide
CID 62682092
6-amino-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 106391440
3-amino-4-nitro-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 106295547
4-amino-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitrobenzamide
CID 49082954
4-amino-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 103939713
4-(4-hydroxybut-1-ynyl)-3-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406653
5-amino-N-(1,2,4-oxadiazol-3-ylmethyl)pyridine-2-carboxamide
CID 106391380
3-amino-4-nitro-N-pyridin-4-ylbenzamide
CID 62681915

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
The IUPAC name of 3-amino-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide (CID 106408394) is 3-amino-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide.
What is the SMILES notation for 3-amino-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
The canonical SMILES for 3-amino-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide is Nc1cc(C(=O)NCc2ncon2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-amino-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
The InChIKey is JYQCCEYGDFXUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O4/c11-7-3-6(1-2-8(7)15(17)18)10(16)12-4-9-13-5-19-14-9/h1-3,5H,4,11H2,(H,12,16).
What are the key properties of 3-amino-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
3-amino-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide has a molecular weight of 263.21 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide is sourced from PubChem (CID 106408394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).