N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-7-amine

C8H8N4O3 — CID 15079

IUPACN,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCN(C)c1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C8H8N4O3/c1-11(2)5-3-4-6(12(13)14)8-7(5)9-15-10-8/h3-4H,1-2H3
InChIKeyJKWNQFKDTSTWGL-UHFFFAOYSA-N
MW208.18 g/mol
LogP1.20
Rot. Bonds2

About N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-7-amine

N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 15079) has the molecular formula C8H8N4O3 and a molecular weight of 208.18 g/mol. Its IUPAC name is N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID15079
Molecular FormulaC8H8N4O3
Molecular Weight208.18 g/mol
Exact Mass208.06
IUPAC NameN,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCN(C)c1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C8H8N4O3/c1-11(2)5-3-4-6(12(13)14)8-7(5)9-15-10-8/h3-4H,1-2H3
InChIKeyJKWNQFKDTSTWGL-UHFFFAOYSA-N
XLogP1.20
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 15079) is N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-7-amine is CN(C)c1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is JKWNQFKDTSTWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O3/c1-11(2)5-3-4-6(12(13)14)8-7(5)9-15-10-8/h3-4H,1-2H3.
What are the key properties of N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 208.18 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 15079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).