4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzamide

C13H9N5O4 — CID 2904911

IUPAC4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzamide
SMILESNC(=O)c1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H9N5O4/c14-13(19)7-1-3-8(4-2-7)15-10-6-5-9-11(17-22-16-9)12(10)18(20)21/h1-6,15H,(H2,14,19)
InChIKeyOKNORMALFRSNRP-UHFFFAOYSA-N
MW299.25 g/mol
LogP1.97
Rot. Bonds4

About 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzamide

4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzamide (PubChem CID 2904911) has the molecular formula C13H9N5O4 and a molecular weight of 299.25 g/mol. Its IUPAC name is 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzamide.

Molecular Properties

Compound Name4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzamide
PubChem CID2904911
Molecular FormulaC13H9N5O4
Molecular Weight299.25 g/mol
Exact Mass299.07
IUPAC Name4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzamide
SMILESNC(=O)c1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H9N5O4/c14-13(19)7-1-3-8(4-2-7)15-10-6-5-9-11(17-22-16-9)12(10)18(20)21/h1-6,15H,(H2,14,19)
InChIKeyOKNORMALFRSNRP-UHFFFAOYSA-N
XLogP1.97
TPSA137.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 51.97
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzamide?
The IUPAC name of 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzamide (CID 2904911) is 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzamide.
What is the SMILES notation for 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzamide?
The canonical SMILES for 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzamide is NC(=O)c1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzamide?
The InChIKey is OKNORMALFRSNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O4/c14-13(19)7-1-3-8(4-2-7)15-10-6-5-9-11(17-22-16-9)12(10)18(20)21/h1-6,15H,(H2,14,19).
What are the key properties of 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzamide?
4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzamide has a molecular weight of 299.25 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzamide is sourced from PubChem (CID 2904911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).