N-(4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

C13H10N4O3 — CID 2836626

IUPACN-(4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10N4O3/c1-8-2-4-9(5-3-8)14-11-7-6-10-12(16-20-15-10)13(11)17(18)19/h2-7,14H,1H3
InChIKeyWVWIAWCTHQDIBO-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.18
Rot. Bonds3

About N-(4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

N-(4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 2836626) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID2836626
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC NameN-(4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10N4O3/c1-8-2-4-9(5-3-8)14-11-7-6-10-12(16-20-15-10)13(11)17(18)19/h2-7,14H,1H3
InChIKeyWVWIAWCTHQDIBO-UHFFFAOYSA-N
XLogP3.18
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.18
H-Bond Donors ≤ 51
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-(4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of N-(4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 2836626) is N-(4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for N-(4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for N-(4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is Cc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is WVWIAWCTHQDIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c1-8-2-4-9(5-3-8)14-11-7-6-10-12(16-20-15-10)13(11)17(18)19/h2-7,14H,1H3.
What are the key properties of N-(4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
N-(4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 270.25 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 2836626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).