2-(benzotriazol-2-yl)-4-methyl-6-nitrophenolate

C13H9N4O3- — CID 6945513

IUPAC2-(benzotriazol-2-yl)-4-methyl-6-nitrophenolate
SMILESCc1cc(-n2nc3ccccc3n2)c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N4O3/c1-8-6-11(13(18)12(7-8)17(19)20)16-14-9-4-2-3-5-10(9)15-16/h2-7,18H,1H3/p-1
InChIKeySFTUROBOXVSXCX-UHFFFAOYSA-M
MW269.24 g/mol
LogP1.71
Rot. Bonds2

About 2-(benzotriazol-2-yl)-4-methyl-6-nitrophenolate

2-(benzotriazol-2-yl)-4-methyl-6-nitrophenolate (PubChem CID 6945513) has the molecular formula C13H9N4O3- and a molecular weight of 269.24 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-4-methyl-6-nitrophenolate.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-4-methyl-6-nitrophenolate
PubChem CID6945513
Molecular FormulaC13H9N4O3-
Molecular Weight269.24 g/mol
Exact Mass269.07
IUPAC Name2-(benzotriazol-2-yl)-4-methyl-6-nitrophenolate
SMILESCc1cc(-n2nc3ccccc3n2)c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N4O3/c1-8-6-11(13(18)12(7-8)17(19)20)16-14-9-4-2-3-5-10(9)15-16/h2-7,18H,1H3/p-1
InChIKeySFTUROBOXVSXCX-UHFFFAOYSA-M
XLogP1.71
TPSA96.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.24
LogP ≤ 51.71
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 2-(benzotriazol-2-yl)-4-methyl-6-nitrophenolate?
The IUPAC name of 2-(benzotriazol-2-yl)-4-methyl-6-nitrophenolate (CID 6945513) is 2-(benzotriazol-2-yl)-4-methyl-6-nitrophenolate.
What is the SMILES notation for 2-(benzotriazol-2-yl)-4-methyl-6-nitrophenolate?
The canonical SMILES for 2-(benzotriazol-2-yl)-4-methyl-6-nitrophenolate is Cc1cc(-n2nc3ccccc3n2)c([O-])c([N+](=O)[O-])c1.
What is the InChIKey of 2-(benzotriazol-2-yl)-4-methyl-6-nitrophenolate?
The InChIKey is SFTUROBOXVSXCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10N4O3/c1-8-6-11(13(18)12(7-8)17(19)20)16-14-9-4-2-3-5-10(9)15-16/h2-7,18H,1H3/p-1.
What are the key properties of 2-(benzotriazol-2-yl)-4-methyl-6-nitrophenolate?
2-(benzotriazol-2-yl)-4-methyl-6-nitrophenolate has a molecular weight of 269.24 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-4-methyl-6-nitrophenolate is sourced from PubChem (CID 6945513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).