N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2-nitrobenzamide

C17H14N4O4 — CID 19244528

IUPACN-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2-nitrobenzamide
SMILESCc1ccc(C)c(-c2nonc2NC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O4/c1-10-7-8-11(2)13(9-10)15-16(20-25-19-15)18-17(22)12-5-3-4-6-14(12)21(23)24/h3-9H,1-2H3,(H,18,20,22)
InChIKeySYQIBJMGFYJNNK-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.51
Rot. Bonds4

About N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2-nitrobenzamide

N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2-nitrobenzamide (PubChem CID 19244528) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2-nitrobenzamide
PubChem CID19244528
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC NameN-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2-nitrobenzamide
SMILESCc1ccc(C)c(-c2nonc2NC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O4/c1-10-7-8-11(2)13(9-10)15-16(20-25-19-15)18-17(22)12-5-3-4-6-14(12)21(23)24/h3-9H,1-2H3,(H,18,20,22)
InChIKeySYQIBJMGFYJNNK-UHFFFAOYSA-N
XLogP3.51
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2-methylbenzamide
CID 19244494
N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2,2-diphenylacetamide
CID 19244584
N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-3-methylbutanamide
CID 19244562
N-(2-fluoro-4-methylphenyl)-2-nitrobenzamide
CID 26522920
(E)-N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-3-(4-methylphenyl)prop-2-enamide
CID 19244514
N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 5170199
N-(6-methylpyridazin-3-yl)-2-nitrobenzamide
CID 176835874
N-[4-(4-methylphenyl)-1,2,5-oxadiazol-3-yl]naphthalene-1-carboxamide
CID 7708593
2-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 924125
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
N-(5-bromo-4-methyl-2-pyridinyl)-2-nitrobenzamide
CID 79733435
methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate
CID 7748739

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2-nitrobenzamide?
The IUPAC name of N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2-nitrobenzamide (CID 19244528) is N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2-nitrobenzamide?
The canonical SMILES for N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2-nitrobenzamide is Cc1ccc(C)c(-c2nonc2NC(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2-nitrobenzamide?
The InChIKey is SYQIBJMGFYJNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-10-7-8-11(2)13(9-10)15-16(20-25-19-15)18-17(22)12-5-3-4-6-14(12)21(23)24/h3-9H,1-2H3,(H,18,20,22).
What are the key properties of N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2-nitrobenzamide?
N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2-nitrobenzamide has a molecular weight of 338.32 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2-nitrobenzamide is sourced from PubChem (CID 19244528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).