6-nitro-3aH-benzotriazole

C6H4N4O2 — CID 53400542

IUPAC6-nitro-3aH-benzotriazole
SMILESO=[N+]([O-])C1=CC2=NN=NC2C=C1
InChIInChI=1S/C6H4N4O2/c11-10(12)4-1-2-5-6(3-4)8-9-7-5/h1-3,5H
InChIKeyCKZWEWYGXDJNBJ-UHFFFAOYSA-N
MW164.12 g/mol
LogP0.91
Rot. Bonds1

About 6-nitro-3aH-benzotriazole

6-nitro-3aH-benzotriazole (PubChem CID 53400542) has the molecular formula C6H4N4O2 and a molecular weight of 164.12 g/mol. Its IUPAC name is 6-nitro-3aH-benzotriazole.

Molecular Properties

Compound Name6-nitro-3aH-benzotriazole
PubChem CID53400542
Molecular FormulaC6H4N4O2
Molecular Weight164.12 g/mol
Exact Mass164.03
IUPAC Name6-nitro-3aH-benzotriazole
SMILESO=[N+]([O-])C1=CC2=NN=NC2C=C1
InChIInChI=1S/C6H4N4O2/c11-10(12)4-1-2-5-6(3-4)8-9-7-5/h1-3,5H
InChIKeyCKZWEWYGXDJNBJ-UHFFFAOYSA-N
XLogP0.91
TPSA80.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.12
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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CID 74029554
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CID 90464373
2-amino-6-chloro-4-nitrocyclohexa-2,4-dien-1-one
CID 70459800
(3aR,7aR)-6-nitro-1,2,3a,7a-tetrahydroindazol-3-one
CID 124848141
2-nitro-5-propylcyclohexa-1,3-diene
CID 89219086
6-amino-1,3-dinitrocyclohexa-2,4-diene-1-carbonitrile
CID 151504306
4-amino-2-[(6Z)-6-hydroxyimino-4-nitrocyclohexa-2,4-dien-1-yl]-3-oxido-2,5-dihydro-1H-imidazol-3-ium-5-ol
CID 174545739
1-[5-[(E)-2-(3-methyl-6-nitrocyclohepta-1,4,6-trien-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethanone
CID 144657271
5-(chloromethyl)-3-nitrocyclohexa-2,4-dien-1-ol
CID 163768927
2-chloro-5-nitro-1-propan-2-yl-2H-pyridine
CID 141406580
N,N-bis[(2,4-dinitrocyclopenta-2,4-dien-1-yl)methyl]nitramide
CID 10157694
6-methyl-3-nitrocyclohexa-1,3-dien-1-amine
CID 88976723

Frequently Asked Questions

What is the IUPAC name of 6-nitro-3aH-benzotriazole?
The IUPAC name of 6-nitro-3aH-benzotriazole (CID 53400542) is 6-nitro-3aH-benzotriazole.
What is the SMILES notation for 6-nitro-3aH-benzotriazole?
The canonical SMILES for 6-nitro-3aH-benzotriazole is O=[N+]([O-])C1=CC2=NN=NC2C=C1.
What is the InChIKey of 6-nitro-3aH-benzotriazole?
The InChIKey is CKZWEWYGXDJNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O2/c11-10(12)4-1-2-5-6(3-4)8-9-7-5/h1-3,5H.
What are the key properties of 6-nitro-3aH-benzotriazole?
6-nitro-3aH-benzotriazole has a molecular weight of 164.12 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3aH-benzotriazole is sourced from PubChem (CID 53400542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).