5-nitro-2H-benzo[f]benzotriazole

C10H6N4O2 — CID 154069259

IUPAC5-nitro-2H-benzo[f]benzotriazole
SMILESO=[N+]([O-])c1cccc2cc3n[nH]nc3cc12
InChIInChI=1S/C10H6N4O2/c15-14(16)10-3-1-2-6-4-8-9(5-7(6)10)12-13-11-8/h1-5H,(H,11,12,13)
InChIKeyBCIIKISIIAPIJW-UHFFFAOYSA-N
MW214.18 g/mol
LogP2.02
Rot. Bonds1

About 5-nitro-2H-benzo[f]benzotriazole

5-nitro-2H-benzo[f]benzotriazole (PubChem CID 154069259) has the molecular formula C10H6N4O2 and a molecular weight of 214.18 g/mol. Its IUPAC name is 5-nitro-2H-benzo[f]benzotriazole.

Molecular Properties

Compound Name5-nitro-2H-benzo[f]benzotriazole
PubChem CID154069259
Molecular FormulaC10H6N4O2
Molecular Weight214.18 g/mol
Exact Mass214.05
IUPAC Name5-nitro-2H-benzo[f]benzotriazole
SMILESO=[N+]([O-])c1cccc2cc3n[nH]nc3cc12
InChIInChI=1S/C10H6N4O2/c15-14(16)10-3-1-2-6-4-8-9(5-7(6)10)12-13-11-8/h1-5H,(H,11,12,13)
InChIKeyBCIIKISIIAPIJW-UHFFFAOYSA-N
XLogP2.02
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 52.02
H-Bond Donors ≤ 51
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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Related Compounds

Mls003106484
CID 292642
1H-naphtho(2,3-d)triazole
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1H-Naphtho(1,2-d)triazole
CID 136048
3-oxido-5-[(E)-2-phenylethenyl]-2,1,3-benzoxadiazol-3-ium
CID 25154872
1-oxido-5-[(E)-2-phenylethenyl]-2,1,3-benzoxadiazol-1-ium
CID 44423935
1-oxido-5-[(Z)-2-phenylethenyl]-2,1,3-benzoxadiazol-1-ium
CID 44424829
3-oxido-5-[(Z)-2-phenylethenyl]-2,1,3-benzoxadiazol-3-ium
CID 45485157
5-[2-(2-Nitrophenyl)ethenyl]-3-oxido-2,1,3-benzoxadiazol-3-ium
CID 57400535
1-Hydroxybenzo[e]benzotriazole
CID 902499
Naphtho[1,2-c][1,2,5]selenadiazole
CID 241866
Naphtho[1,2-c][1,2,5]thiadiazole
CID 813943

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2H-benzo[f]benzotriazole?
The IUPAC name of 5-nitro-2H-benzo[f]benzotriazole (CID 154069259) is 5-nitro-2H-benzo[f]benzotriazole.
What is the SMILES notation for 5-nitro-2H-benzo[f]benzotriazole?
The canonical SMILES for 5-nitro-2H-benzo[f]benzotriazole is O=[N+]([O-])c1cccc2cc3n[nH]nc3cc12.
What is the InChIKey of 5-nitro-2H-benzo[f]benzotriazole?
The InChIKey is BCIIKISIIAPIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O2/c15-14(16)10-3-1-2-6-4-8-9(5-7(6)10)12-13-11-8/h1-5H,(H,11,12,13).
What are the key properties of 5-nitro-2H-benzo[f]benzotriazole?
5-nitro-2H-benzo[f]benzotriazole has a molecular weight of 214.18 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2H-benzo[f]benzotriazole is sourced from PubChem (CID 154069259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).