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

C12H13N5O4 — CID 106403701

IUPACN-methyl-4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(NCCc2ncno2)c1
InChIInChI=1S/C12H13N5O4/c1-13-12(18)8-2-3-10(17(19)20)9(6-8)14-5-4-11-15-7-16-21-11/h2-3,6-7,14H,4-5H2,1H3,(H,13,18)
InChIKeyGWODEAUSBYUWRG-UHFFFAOYSA-N
MW291.27 g/mol
LogP0.99
Rot. Bonds6

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

N-methyl-4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzamide (PubChem CID 106403701) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is N-methyl-4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzamide.

Molecular Properties

Compound NameN-methyl-4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzamide
PubChem CID106403701
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC NameN-methyl-4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(NCCc2ncno2)c1
InChIInChI=1S/C12H13N5O4/c1-13-12(18)8-2-3-10(17(19)20)9(6-8)14-5-4-11-15-7-16-21-11/h2-3,6-7,14H,4-5H2,1H3,(H,13,18)
InChIKeyGWODEAUSBYUWRG-UHFFFAOYSA-N
XLogP0.99
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 50.99
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

4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzamide
CID 106403735
4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 104858349
3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide
CID 107848870
2-fluoro-5-nitro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid
CID 106400871
N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide
CID 106222503
3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide
CID 106128772
N-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide
CID 82993036
N-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide
CID 82992841
3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide
CID 82992838
3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide
CID 82988408
3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide
CID 82988605
3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide
CID 106277693

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzamide?
The IUPAC name of N-methyl-4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzamide (CID 106403701) is N-methyl-4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzamide.
What is the SMILES notation for N-methyl-4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzamide?
The canonical SMILES for N-methyl-4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzamide is CNC(=O)c1ccc([N+](=O)[O-])c(NCCc2ncno2)c1.
What is the InChIKey of N-methyl-4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzamide?
The InChIKey is GWODEAUSBYUWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-13-12(18)8-2-3-10(17(19)20)9(6-8)14-5-4-11-15-7-16-21-11/h2-3,6-7,14H,4-5H2,1H3,(H,13,18).
What are the key properties of N-methyl-4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzamide?
N-methyl-4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzamide has a molecular weight of 291.27 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzamide is sourced from PubChem (CID 106403701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).