N-(2,4-dinitrophenyl)-1-phenylbenzotriazol-5-amine

C18H12N6O4 — CID 3826276

IUPACN-(2,4-dinitrophenyl)-1-phenylbenzotriazol-5-amine
SMILESO=[N+]([O-])c1ccc(Nc2ccc3c(c2)nnn3-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H12N6O4/c25-23(26)14-7-8-15(18(11-14)24(27)28)19-12-6-9-17-16(10-12)20-21-22(17)13-4-2-1-3-5-13/h1-11,19H
InChIKeyPQEVRPGVIWKWPZ-UHFFFAOYSA-N
MW376.33 g/mol
LogP3.98
Rot. Bonds5

About N-(2,4-dinitrophenyl)-1-phenylbenzotriazol-5-amine

N-(2,4-dinitrophenyl)-1-phenylbenzotriazol-5-amine (PubChem CID 3826276) has the molecular formula C18H12N6O4 and a molecular weight of 376.33 g/mol. Its IUPAC name is N-(2,4-dinitrophenyl)-1-phenylbenzotriazol-5-amine.

Molecular Properties

Compound NameN-(2,4-dinitrophenyl)-1-phenylbenzotriazol-5-amine
PubChem CID3826276
Molecular FormulaC18H12N6O4
Molecular Weight376.33 g/mol
Exact Mass376.09
IUPAC NameN-(2,4-dinitrophenyl)-1-phenylbenzotriazol-5-amine
SMILESO=[N+]([O-])c1ccc(Nc2ccc3c(c2)nnn3-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H12N6O4/c25-23(26)14-7-8-15(18(11-14)24(27)28)19-12-6-9-17-16(10-12)20-21-22(17)13-4-2-1-3-5-13/h1-11,19H
InChIKeyPQEVRPGVIWKWPZ-UHFFFAOYSA-N
XLogP3.98
TPSA129.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2,4-dinitrophenyl)-1-phenylbenzotriazol-5-amine?
The IUPAC name of N-(2,4-dinitrophenyl)-1-phenylbenzotriazol-5-amine (CID 3826276) is N-(2,4-dinitrophenyl)-1-phenylbenzotriazol-5-amine.
What is the SMILES notation for N-(2,4-dinitrophenyl)-1-phenylbenzotriazol-5-amine?
The canonical SMILES for N-(2,4-dinitrophenyl)-1-phenylbenzotriazol-5-amine is O=[N+]([O-])c1ccc(Nc2ccc3c(c2)nnn3-c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,4-dinitrophenyl)-1-phenylbenzotriazol-5-amine?
The InChIKey is PQEVRPGVIWKWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6O4/c25-23(26)14-7-8-15(18(11-14)24(27)28)19-12-6-9-17-16(10-12)20-21-22(17)13-4-2-1-3-5-13/h1-11,19H.
What are the key properties of N-(2,4-dinitrophenyl)-1-phenylbenzotriazol-5-amine?
N-(2,4-dinitrophenyl)-1-phenylbenzotriazol-5-amine has a molecular weight of 376.33 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dinitrophenyl)-1-phenylbenzotriazol-5-amine is sourced from PubChem (CID 3826276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).