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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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).