N-[4-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenyl]acetamide

C16H16N6O4 — CID 3318260

IUPACN-[4-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2cc(N(C)C)c3nonc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16N6O4/c1-9(23)17-10-4-6-11(7-5-10)18-12-8-13(21(2)3)14-15(20-26-19-14)16(12)22(24)25/h4-8,18H,1-3H3,(H,17,23)
InChIKeyOHGOZWHDNQTWEX-UHFFFAOYSA-N
MW356.34 g/mol
LogP2.90
Rot. Bonds5

About N-[4-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenyl]acetamide

N-[4-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenyl]acetamide (PubChem CID 3318260) has the molecular formula C16H16N6O4 and a molecular weight of 356.34 g/mol. Its IUPAC name is N-[4-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenyl]acetamide
PubChem CID3318260
Molecular FormulaC16H16N6O4
Molecular Weight356.34 g/mol
Exact Mass356.12
IUPAC NameN-[4-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2cc(N(C)C)c3nonc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16N6O4/c1-9(23)17-10-4-6-11(7-5-10)18-12-8-13(21(2)3)14-15(20-26-19-14)16(12)22(24)25/h4-8,18H,1-3H3,(H,17,23)
InChIKeyOHGOZWHDNQTWEX-UHFFFAOYSA-N
XLogP2.90
TPSA126.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

CID 42640
CID 42640
CID 87615
CID 87615
CID 356301
CID 356301
CID 2939673
CID 2939673
CID 15079
CID 15079
CID 606532
CID 606532
CID 2836648
CID 2836648
CID 6617300
CID 6617300
CID 15564667
CID 15564667
CID 620565
CID 620565
CID 3476606
CID 3476606
CID 71575557
CID 71575557

Frequently Asked Questions

What is the IUPAC name of N-[4-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenyl]acetamide (CID 3318260) is N-[4-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2cc(N(C)C)c3nonc3c2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenyl]acetamide?
The InChIKey is OHGOZWHDNQTWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O4/c1-9(23)17-10-4-6-11(7-5-10)18-12-8-13(21(2)3)14-15(20-26-19-14)16(12)22(24)25/h4-8,18H,1-3H3,(H,17,23).
What are the key properties of N-[4-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenyl]acetamide?
N-[4-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenyl]acetamide has a molecular weight of 356.34 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenyl]acetamide is sourced from PubChem (CID 3318260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).