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

C14H12N4O4 — CID 3394480

IUPACN-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCCOc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N4O4/c1-2-21-10-5-3-9(4-6-10)15-12-8-7-11-13(17-22-16-11)14(12)18(19)20/h3-8,15H,2H2,1H3
InChIKeyOIVIACZUONLEHQ-UHFFFAOYSA-N
MW300.27 g/mol
LogP3.27
Rot. Bonds5

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

N-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 3394480) has the molecular formula C14H12N4O4 and a molecular weight of 300.27 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID3394480
Molecular FormulaC14H12N4O4
Molecular Weight300.27 g/mol
Exact Mass300.09
IUPAC NameN-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCCOc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N4O4/c1-2-21-10-5-3-9(4-6-10)15-12-8-7-11-13(17-22-16-11)14(12)18(19)20/h3-8,15H,2H2,1H3
InChIKeyOIVIACZUONLEHQ-UHFFFAOYSA-N
XLogP3.27
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of N-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 3394480) is N-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for N-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is CCOc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is OIVIACZUONLEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4/c1-2-21-10-5-3-9(4-6-10)15-12-8-7-11-13(17-22-16-11)14(12)18(19)20/h3-8,15H,2H2,1H3.
What are the key properties of N-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
N-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 300.27 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 3394480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).