5-(1H-indol-3-yl)-4-nitro-2H-benzotriazole

C14H9N5O2 — CID 164624463

IUPAC5-(1H-indol-3-yl)-4-nitro-2H-benzotriazole
SMILESO=[N+]([O-])c1c(-c2c[nH]c3ccccc23)ccc2n[nH]nc12
InChIInChI=1S/C14H9N5O2/c20-19(21)14-9(5-6-12-13(14)17-18-16-12)10-7-15-11-4-2-1-3-8(10)11/h1-7,15H,(H,16,17,18)
InChIKeyVTPSKTIVVWZZET-UHFFFAOYSA-N
MW279.26 g/mol
LogP3.01
Rot. Bonds2

About 5-(1H-indol-3-yl)-4-nitro-2H-benzotriazole

5-(1H-indol-3-yl)-4-nitro-2H-benzotriazole (PubChem CID 164624463) has the molecular formula C14H9N5O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 5-(1H-indol-3-yl)-4-nitro-2H-benzotriazole.

Molecular Properties

Compound Name5-(1H-indol-3-yl)-4-nitro-2H-benzotriazole
PubChem CID164624463
Molecular FormulaC14H9N5O2
Molecular Weight279.26 g/mol
Exact Mass279.08
IUPAC Name5-(1H-indol-3-yl)-4-nitro-2H-benzotriazole
SMILESO=[N+]([O-])c1c(-c2c[nH]c3ccccc23)ccc2n[nH]nc12
InChIInChI=1S/C14H9N5O2/c20-19(21)14-9(5-6-12-13(14)17-18-16-12)10-7-15-11-4-2-1-3-8(10)11/h1-7,15H,(H,16,17,18)
InChIKeyVTPSKTIVVWZZET-UHFFFAOYSA-N
XLogP3.01
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-(1H-indol-3-yl)-4-nitro-2H-benzotriazole?
The IUPAC name of 5-(1H-indol-3-yl)-4-nitro-2H-benzotriazole (CID 164624463) is 5-(1H-indol-3-yl)-4-nitro-2H-benzotriazole.
What is the SMILES notation for 5-(1H-indol-3-yl)-4-nitro-2H-benzotriazole?
The canonical SMILES for 5-(1H-indol-3-yl)-4-nitro-2H-benzotriazole is O=[N+]([O-])c1c(-c2c[nH]c3ccccc23)ccc2n[nH]nc12.
What is the InChIKey of 5-(1H-indol-3-yl)-4-nitro-2H-benzotriazole?
The InChIKey is VTPSKTIVVWZZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O2/c20-19(21)14-9(5-6-12-13(14)17-18-16-12)10-7-15-11-4-2-1-3-8(10)11/h1-7,15H,(H,16,17,18).
What are the key properties of 5-(1H-indol-3-yl)-4-nitro-2H-benzotriazole?
5-(1H-indol-3-yl)-4-nitro-2H-benzotriazole has a molecular weight of 279.26 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-3-yl)-4-nitro-2H-benzotriazole is sourced from PubChem (CID 164624463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).