1-[(4-nitrophenyl)methoxy]benzotriazole

C13H10N4O3 — CID 3890211

IUPAC1-[(4-nitrophenyl)methoxy]benzotriazole
SMILESO=[N+]([O-])c1ccc(COn2nnc3ccccc32)cc1
InChIInChI=1S/C13H10N4O3/c18-17(19)11-7-5-10(6-8-11)9-20-16-13-4-2-1-3-12(13)14-15-16/h1-8H,9H2
InChIKeyKWKWMNALQRRFJP-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.97
Rot. Bonds4

About 1-[(4-nitrophenyl)methoxy]benzotriazole

1-[(4-nitrophenyl)methoxy]benzotriazole (PubChem CID 3890211) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methoxy]benzotriazole.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methoxy]benzotriazole
PubChem CID3890211
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC Name1-[(4-nitrophenyl)methoxy]benzotriazole
SMILESO=[N+]([O-])c1ccc(COn2nnc3ccccc32)cc1
InChIInChI=1S/C13H10N4O3/c18-17(19)11-7-5-10(6-8-11)9-20-16-13-4-2-1-3-12(13)14-15-16/h1-8H,9H2
InChIKeyKWKWMNALQRRFJP-UHFFFAOYSA-N
XLogP1.97
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.97
H-Bond Donors ≤ 50
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 1-[(4-nitrophenyl)methoxy]benzotriazole?
The IUPAC name of 1-[(4-nitrophenyl)methoxy]benzotriazole (CID 3890211) is 1-[(4-nitrophenyl)methoxy]benzotriazole.
What is the SMILES notation for 1-[(4-nitrophenyl)methoxy]benzotriazole?
The canonical SMILES for 1-[(4-nitrophenyl)methoxy]benzotriazole is O=[N+]([O-])c1ccc(COn2nnc3ccccc32)cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methoxy]benzotriazole?
The InChIKey is KWKWMNALQRRFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c18-17(19)11-7-5-10(6-8-11)9-20-16-13-4-2-1-3-12(13)14-15-16/h1-8H,9H2.
What are the key properties of 1-[(4-nitrophenyl)methoxy]benzotriazole?
1-[(4-nitrophenyl)methoxy]benzotriazole has a molecular weight of 270.25 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methoxy]benzotriazole is sourced from PubChem (CID 3890211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).