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

C14H12N4O3 — CID 3584130

IUPACN-(4-ethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCCc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N4O3/c1-2-9-3-5-10(6-4-9)15-12-8-7-11-13(17-21-16-11)14(12)18(19)20/h3-8,15H,2H2,1H3
InChIKeyCNJLPPPOMZTHSV-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.44
Rot. Bonds4

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

N-(4-ethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 3584130) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID3584130
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC NameN-(4-ethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCCc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N4O3/c1-2-9-3-5-10(6-4-9)15-12-8-7-11-13(17-21-16-11)14(12)18(19)20/h3-8,15H,2H2,1H3
InChIKeyCNJLPPPOMZTHSV-UHFFFAOYSA-N
XLogP3.44
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.44
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'}

Analyze N-(4-ethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of N-(4-ethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 3584130) is N-(4-ethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for N-(4-ethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for N-(4-ethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is CCc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-ethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is CNJLPPPOMZTHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-2-9-3-5-10(6-4-9)15-12-8-7-11-13(17-21-16-11)14(12)18(19)20/h3-8,15H,2H2,1H3.
What are the key properties of N-(4-ethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
N-(4-ethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 284.28 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 3584130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).