4-amino-N-[(2-methyl-3-nitrophenyl)methyl]-1,2,5-oxadiazole-3-carboxamide

C11H11N5O4 — CID 103109439

IUPAC4-amino-N-[(2-methyl-3-nitrophenyl)methyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCc1c(CNC(=O)c2nonc2N)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O4/c1-6-7(3-2-4-8(6)16(18)19)5-13-11(17)9-10(12)15-20-14-9/h2-4H,5H2,1H3,(H2,12,15)(H,13,17)
InChIKeyJNPADGBWNONPEB-UHFFFAOYSA-N
MW277.24 g/mol
LogP0.80
Rot. Bonds4

About 4-amino-N-[(2-methyl-3-nitrophenyl)methyl]-1,2,5-oxadiazole-3-carboxamide

4-amino-N-[(2-methyl-3-nitrophenyl)methyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 103109439) has the molecular formula C11H11N5O4 and a molecular weight of 277.24 g/mol. Its IUPAC name is 4-amino-N-[(2-methyl-3-nitrophenyl)methyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(2-methyl-3-nitrophenyl)methyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID103109439
Molecular FormulaC11H11N5O4
Molecular Weight277.24 g/mol
Exact Mass277.08
IUPAC Name4-amino-N-[(2-methyl-3-nitrophenyl)methyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCc1c(CNC(=O)c2nonc2N)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O4/c1-6-7(3-2-4-8(6)16(18)19)5-13-11(17)9-10(12)15-20-14-9/h2-4H,5H2,1H3,(H2,12,15)(H,13,17)
InChIKeyJNPADGBWNONPEB-UHFFFAOYSA-N
XLogP0.80
TPSA137.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 50.80
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

N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
2-bromo-N-[(2-methyl-3-nitrophenyl)methyl]benzamide
CID 103110629
2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea
CID 83113507
2-amino-N-[(2-methyl-3-nitrophenyl)methyl]butanediamide
CID 103109428
2-amino-4-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]butanamide
CID 103109301
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
2-methyl-2-(methylamino)-N-[(2-methyl-3-nitrophenyl)methyl]propanamide
CID 103109500
3-amino-N-[(2-nitrophenyl)methyl]pyrazine-2-carboxamide
CID 47290749
2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide
CID 103114767
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
2-[(2-methyl-3-nitrophenyl)methylcarbamoylamino]oxyacetic acid
CID 103112801
5-hydroxy-N-[(2-methyl-3-nitrophenyl)methyl]pentanamide
CID 103113657

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2-methyl-3-nitrophenyl)methyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-amino-N-[(2-methyl-3-nitrophenyl)methyl]-1,2,5-oxadiazole-3-carboxamide (CID 103109439) is 4-amino-N-[(2-methyl-3-nitrophenyl)methyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-[(2-methyl-3-nitrophenyl)methyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-amino-N-[(2-methyl-3-nitrophenyl)methyl]-1,2,5-oxadiazole-3-carboxamide is Cc1c(CNC(=O)c2nonc2N)cccc1[N+](=O)[O-].
What is the InChIKey of 4-amino-N-[(2-methyl-3-nitrophenyl)methyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is JNPADGBWNONPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4/c1-6-7(3-2-4-8(6)16(18)19)5-13-11(17)9-10(12)15-20-14-9/h2-4H,5H2,1H3,(H2,12,15)(H,13,17).
What are the key properties of 4-amino-N-[(2-methyl-3-nitrophenyl)methyl]-1,2,5-oxadiazole-3-carboxamide?
4-amino-N-[(2-methyl-3-nitrophenyl)methyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 277.24 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2-methyl-3-nitrophenyl)methyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 103109439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).