N-methyl-4-nitro-N-phenyl-2,1,3-benzoxadiazol-7-amine

C13H10N4O3 — CID 2939673

IUPACN-methyl-4-nitro-N-phenyl-2,1,3-benzoxadiazol-7-amine
SMILESCN(c1ccccc1)c1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C13H10N4O3/c1-16(9-5-3-2-4-6-9)10-7-8-11(17(18)19)13-12(10)14-20-15-13/h2-8H,1H3
InChIKeyJOWWPHACBIRDIL-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.90
Rot. Bonds3

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

N-methyl-4-nitro-N-phenyl-2,1,3-benzoxadiazol-7-amine (PubChem CID 2939673) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is N-methyl-4-nitro-N-phenyl-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-methyl-4-nitro-N-phenyl-2,1,3-benzoxadiazol-7-amine
PubChem CID2939673
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC NameN-methyl-4-nitro-N-phenyl-2,1,3-benzoxadiazol-7-amine
SMILESCN(c1ccccc1)c1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C13H10N4O3/c1-16(9-5-3-2-4-6-9)10-7-8-11(17(18)19)13-12(10)14-20-15-13/h2-8H,1H3
InChIKeyJOWWPHACBIRDIL-UHFFFAOYSA-N
XLogP2.90
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.90
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-methyl-4-nitro-N-phenyl-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-methyl-4-nitro-N-phenyl-2,1,3-benzoxadiazol-7-amine (CID 2939673) is N-methyl-4-nitro-N-phenyl-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-methyl-4-nitro-N-phenyl-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-methyl-4-nitro-N-phenyl-2,1,3-benzoxadiazol-7-amine is CN(c1ccccc1)c1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of N-methyl-4-nitro-N-phenyl-2,1,3-benzoxadiazol-7-amine?
The InChIKey is JOWWPHACBIRDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c1-16(9-5-3-2-4-6-9)10-7-8-11(17(18)19)13-12(10)14-20-15-13/h2-8H,1H3.
What are the key properties of N-methyl-4-nitro-N-phenyl-2,1,3-benzoxadiazol-7-amine?
N-methyl-4-nitro-N-phenyl-2,1,3-benzoxadiazol-7-amine has a molecular weight of 270.25 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nitro-N-phenyl-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 2939673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).