4-nitro-2,1,3-benzoxadiazol-5-amine

C6H4N4O3 — CID 555700

IUPAC4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESNc1ccc2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C6H4N4O3/c7-3-1-2-4-5(9-13-8-4)6(3)10(11)12/h1-2H,7H2
InChIKeyREYOCEWWSNTXIK-UHFFFAOYSA-N
MW180.12 g/mol
LogP0.71
Rot. Bonds1

About 4-nitro-2,1,3-benzoxadiazol-5-amine

4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 555700) has the molecular formula C6H4N4O3 and a molecular weight of 180.12 g/mol. Its IUPAC name is 4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound Name4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID555700
Molecular FormulaC6H4N4O3
Molecular Weight180.12 g/mol
Exact Mass180.03
IUPAC Name4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESNc1ccc2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C6H4N4O3/c7-3-1-2-4-5(9-13-8-4)6(3)10(11)12/h1-2H,7H2
InChIKeyREYOCEWWSNTXIK-UHFFFAOYSA-N
XLogP0.71
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.12
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1H-Benzotriazole, 6-nitro-
CID 61301
2,1,3-Benzothiadiazol-4-amine
CID 69845
2,1,3-Benzoxadiazole
CID 67501
4-Nitrobenzotriazole
CID 80533
Benzofuroxan
CID 68075
1H-Benzotriazol-6-amine
CID 76844
4-Nitro-2,1,3-benzothiadiazole
CID 81062
1-Hydroxy-6-nitrobenzotriazole
CID 152817
4-nitro-N-phenyl-2,1,3-benzoxadiazol-7-amine
CID 356301
2,1,3-Benzothiadiazole-2(S(sup IV))-4,5-diamine
CID 768453
4,6-Dinitrobenzofuroxan
CID 78802
2,1,3-Benzothiadiazol-5-amine
CID 314313

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of 4-nitro-2,1,3-benzoxadiazol-5-amine (CID 555700) is 4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for 4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for 4-nitro-2,1,3-benzoxadiazol-5-amine is Nc1ccc2nonc2c1[N+](=O)[O-].
What is the InChIKey of 4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is REYOCEWWSNTXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O3/c7-3-1-2-4-5(9-13-8-4)6(3)10(11)12/h1-2H,7H2.
What are the key properties of 4-nitro-2,1,3-benzoxadiazol-5-amine?
4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 180.12 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 555700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).