4,7-dinitro-2H-benzotriazole

C6H3N5O4 — CID 54319685

IUPAC4,7-dinitro-2H-benzotriazole
SMILESO=[N+]([O-])c1ccc([N+](=O)[O-])c2n[nH]nc12
InChIInChI=1S/C6H3N5O4/c12-10(13)3-1-2-4(11(14)15)6-5(3)7-9-8-6/h1-2H,(H,7,8,9)
InChIKeySQSYTPACMTTZAL-UHFFFAOYSA-N
MW209.12 g/mol
LogP0.77
Rot. Bonds2

About 4,7-dinitro-2H-benzotriazole

4,7-dinitro-2H-benzotriazole (PubChem CID 54319685) has the molecular formula C6H3N5O4 and a molecular weight of 209.12 g/mol. Its IUPAC name is 4,7-dinitro-2H-benzotriazole.

Molecular Properties

Compound Name4,7-dinitro-2H-benzotriazole
PubChem CID54319685
Molecular FormulaC6H3N5O4
Molecular Weight209.12 g/mol
Exact Mass209.02
IUPAC Name4,7-dinitro-2H-benzotriazole
SMILESO=[N+]([O-])c1ccc([N+](=O)[O-])c2n[nH]nc12
InChIInChI=1S/C6H3N5O4/c12-10(13)3-1-2-4(11(14)15)6-5(3)7-9-8-6/h1-2H,(H,7,8,9)
InChIKeySQSYTPACMTTZAL-UHFFFAOYSA-N
XLogP0.77
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.12
LogP ≤ 50.77
H-Bond Donors ≤ 51
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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Related Compounds

4-fluoro-7-nitro-2H-benzotriazole
CID 123254608
4-nitro-2H-triazolo[4,5-f]quinoxaline
CID 67754770
4,7-dinitro-1H-benzimidazole
CID 119091833
(3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(7-nitro-2H-benzotriazol-4-yl)amino]oxane-2,4,5-triol
CID 164771376
4-(benzenesulfonylmethyl)-5-nitro-2H-benzotriazole
CID 14662230
7-ethyl-4-nitro-2,1,3-benzothiadiazole
CID 12998507
7-nitro-3H-benzimidazol-4-ol
CID 130770665
7-nitro-3H-benzimidazole-2,4-diamine
CID 137243204
4-chloro-7-nitro-2,1,3-benzoxadiazole
CID 159389274
ethane;3-methyl-7-nitro-2H-indazole
CID 143766965
7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole
CID 71764177
7-fluoro-4-nitro-1H-benzimidazol-2-amine
CID 137286104

Frequently Asked Questions

What is the IUPAC name of 4,7-dinitro-2H-benzotriazole?
The IUPAC name of 4,7-dinitro-2H-benzotriazole (CID 54319685) is 4,7-dinitro-2H-benzotriazole.
What is the SMILES notation for 4,7-dinitro-2H-benzotriazole?
The canonical SMILES for 4,7-dinitro-2H-benzotriazole is O=[N+]([O-])c1ccc([N+](=O)[O-])c2n[nH]nc12.
What is the InChIKey of 4,7-dinitro-2H-benzotriazole?
The InChIKey is SQSYTPACMTTZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N5O4/c12-10(13)3-1-2-4(11(14)15)6-5(3)7-9-8-6/h1-2H,(H,7,8,9).
What are the key properties of 4,7-dinitro-2H-benzotriazole?
4,7-dinitro-2H-benzotriazole has a molecular weight of 209.12 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dinitro-2H-benzotriazole is sourced from PubChem (CID 54319685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).