2-(benzotriazol-1-ylmethylamino)-5-nitrophenol

C13H11N5O3 — CID 5370852

IUPAC2-(benzotriazol-1-ylmethylamino)-5-nitrophenol
SMILESO=[N+]([O-])c1ccc(NCn2nnc3ccccc32)c(O)c1
InChIInChI=1S/C13H11N5O3/c19-13-7-9(18(20)21)5-6-11(13)14-8-17-12-4-2-1-3-10(12)15-16-17/h1-7,14,19H,8H2
InChIKeyIQNPRGBKVYRHPC-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.11
Rot. Bonds4

About 2-(benzotriazol-1-ylmethylamino)-5-nitrophenol

2-(benzotriazol-1-ylmethylamino)-5-nitrophenol (PubChem CID 5370852) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-(benzotriazol-1-ylmethylamino)-5-nitrophenol.

Molecular Properties

Compound Name2-(benzotriazol-1-ylmethylamino)-5-nitrophenol
PubChem CID5370852
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC Name2-(benzotriazol-1-ylmethylamino)-5-nitrophenol
SMILESO=[N+]([O-])c1ccc(NCn2nnc3ccccc32)c(O)c1
InChIInChI=1S/C13H11N5O3/c19-13-7-9(18(20)21)5-6-11(13)14-8-17-12-4-2-1-3-10(12)15-16-17/h1-7,14,19H,8H2
InChIKeyIQNPRGBKVYRHPC-UHFFFAOYSA-N
XLogP2.11
TPSA106.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-1-ylmethylamino)-5-nitrophenol?
The IUPAC name of 2-(benzotriazol-1-ylmethylamino)-5-nitrophenol (CID 5370852) is 2-(benzotriazol-1-ylmethylamino)-5-nitrophenol.
What is the SMILES notation for 2-(benzotriazol-1-ylmethylamino)-5-nitrophenol?
The canonical SMILES for 2-(benzotriazol-1-ylmethylamino)-5-nitrophenol is O=[N+]([O-])c1ccc(NCn2nnc3ccccc32)c(O)c1.
What is the InChIKey of 2-(benzotriazol-1-ylmethylamino)-5-nitrophenol?
The InChIKey is IQNPRGBKVYRHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c19-13-7-9(18(20)21)5-6-11(13)14-8-17-12-4-2-1-3-10(12)15-16-17/h1-7,14,19H,8H2.
What are the key properties of 2-(benzotriazol-1-ylmethylamino)-5-nitrophenol?
2-(benzotriazol-1-ylmethylamino)-5-nitrophenol has a molecular weight of 285.26 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-ylmethylamino)-5-nitrophenol is sourced from PubChem (CID 5370852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).