1-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanone

C14H10N4O4 — CID 3128187

IUPAC1-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C14H10N4O4/c1-8(19)9-2-4-10(5-3-9)15-11-6-7-12(18(20)21)14-13(11)16-22-17-14/h2-7,15H,1H3
InChIKeyNNZITHGHYHQLAI-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.08
Rot. Bonds4

About 1-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanone

1-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanone (PubChem CID 3128187) has the molecular formula C14H10N4O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 1-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanone
PubChem CID3128187
Molecular FormulaC14H10N4O4
Molecular Weight298.26 g/mol
Exact Mass298.07
IUPAC Name1-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C14H10N4O4/c1-8(19)9-2-4-10(5-3-9)15-11-6-7-12(18(20)21)14-13(11)16-22-17-14/h2-7,15H,1H3
InChIKeyNNZITHGHYHQLAI-UHFFFAOYSA-N
XLogP3.08
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.08
H-Bond Donors ≤ 51
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

4-[(4-Nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoic acid
CID 2836633
Methyl 4-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate
CID 2938027
4-[(4-Nitro-2,1,3-benzoxadiazol-5-yl)amino]benzamide
CID 2904911
4-(7-Nitro-benzo[1,2,5]oxadiazol-4-ylamino)-benzoic acid
CID 2836606
N-(3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 1238373
Methyl 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoate
CID 2836637
5-(4-Ethylanilino)-4-nitro-2,1,3-benzoxadiazole
CID 3584130
N-(2-methyl-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 9204567
N-(4-methylphenyl)-7-nitro-2,1,3-benzoxadiazol-4-amine
CID 2821620
4-Amino-5-(4-acetylphenylazo)benzofurazan
CID 379411
Methyl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate
CID 3153582
N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-nitrobenzamide
CID 708668

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanone (CID 3128187) is 1-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanone is CC(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1.
What is the InChIKey of 1-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanone?
The InChIKey is NNZITHGHYHQLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O4/c1-8(19)9-2-4-10(5-3-9)15-11-6-7-12(18(20)21)14-13(11)16-22-17-14/h2-7,15H,1H3.
What are the key properties of 1-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanone?
1-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanone has a molecular weight of 298.26 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanone is sourced from PubChem (CID 3128187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).