1-(4-ethylphenyl)-3,5-dinitrobenzene;1-hydroxybenzotriazole

C20H17N5O5 — CID 174390862

IUPAC1-(4-ethylphenyl)-3,5-dinitrobenzene;1-hydroxybenzotriazole
SMILESCCc1ccc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.On1nnc2ccccc21
InChIInChI=1S/C14H12N2O4.C6H5N3O/c1-2-10-3-5-11(6-4-10)12-7-13(15(17)18)9-14(8-12)16(19)20;10-9-6-4-2-1-3-5(6)7-8-9/h3-9H,2H2,1H3;1-4,10H
InChIKeyBMJQLMWIKWJDAC-UHFFFAOYSA-N
MW407.39 g/mol
LogP4.40
Rot. Bonds4

About 1-(4-ethylphenyl)-3,5-dinitrobenzene;1-hydroxybenzotriazole

1-(4-ethylphenyl)-3,5-dinitrobenzene;1-hydroxybenzotriazole (PubChem CID 174390862) has the molecular formula C20H17N5O5 and a molecular weight of 407.39 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3,5-dinitrobenzene;1-hydroxybenzotriazole.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3,5-dinitrobenzene;1-hydroxybenzotriazole
PubChem CID174390862
Molecular FormulaC20H17N5O5
Molecular Weight407.39 g/mol
Exact Mass407.12
IUPAC Name1-(4-ethylphenyl)-3,5-dinitrobenzene;1-hydroxybenzotriazole
SMILESCCc1ccc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.On1nnc2ccccc21
InChIInChI=1S/C14H12N2O4.C6H5N3O/c1-2-10-3-5-11(6-4-10)12-7-13(15(17)18)9-14(8-12)16(19)20;10-9-6-4-2-1-3-5(6)7-8-9/h3-9H,2H2,1H3;1-4,10H
InChIKeyBMJQLMWIKWJDAC-UHFFFAOYSA-N
XLogP4.40
TPSA137.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2,6-dichloro-4-(4-ethylphenyl)phenyl]benzotriazole
CID 138652532
argon;1-hydroxybenzotriazole
CID 87516361
1-hydroxybenzotriazole;methanesulfonic acid
CID 23179795
azane;1-ethyl-4-nitrobenzene
CID 19043225
2-amino-2-methylpropanamide;1-hydroxybenzotriazole
CID 160606346
N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]acetamide
CID 3710578
1-hydroxybenzotriazole;tetrabutylazanium;chloride
CID 174721799
3-nitro-5-(4-propylphenyl)benzoic acid
CID 115512454
1-ethyl-4-nitrobenzene;1-phenylethylbenzene
CID 145486394
ethyl 3-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate
CID 10784374
ethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate
CID 37158614
N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]-4-methylaniline
CID 3681820

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3,5-dinitrobenzene;1-hydroxybenzotriazole?
The IUPAC name of 1-(4-ethylphenyl)-3,5-dinitrobenzene;1-hydroxybenzotriazole (CID 174390862) is 1-(4-ethylphenyl)-3,5-dinitrobenzene;1-hydroxybenzotriazole.
What is the SMILES notation for 1-(4-ethylphenyl)-3,5-dinitrobenzene;1-hydroxybenzotriazole?
The canonical SMILES for 1-(4-ethylphenyl)-3,5-dinitrobenzene;1-hydroxybenzotriazole is CCc1ccc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.On1nnc2ccccc21.
What is the InChIKey of 1-(4-ethylphenyl)-3,5-dinitrobenzene;1-hydroxybenzotriazole?
The InChIKey is BMJQLMWIKWJDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4.C6H5N3O/c1-2-10-3-5-11(6-4-10)12-7-13(15(17)18)9-14(8-12)16(19)20;10-9-6-4-2-1-3-5(6)7-8-9/h3-9H,2H2,1H3;1-4,10H.
What are the key properties of 1-(4-ethylphenyl)-3,5-dinitrobenzene;1-hydroxybenzotriazole?
1-(4-ethylphenyl)-3,5-dinitrobenzene;1-hydroxybenzotriazole has a molecular weight of 407.39 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3,5-dinitrobenzene;1-hydroxybenzotriazole is sourced from PubChem (CID 174390862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).