3-(2-chloro-4-nitrophenyl)furo[3,4-d]triazole-4,6-dione

C10H3ClN4O5 — CID 82369524

IUPAC3-(2-chloro-4-nitrophenyl)furo[3,4-d]triazole-4,6-dione
SMILESO=C1OC(=O)c2c1nnn2-c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H3ClN4O5/c11-5-3-4(15(18)19)1-2-6(5)14-8-7(12-13-14)9(16)20-10(8)17/h1-3H
InChIKeyDKUPYKLTIRJKKQ-UHFFFAOYSA-N
MW294.61 g/mol
LogP1.14
Rot. Bonds2

About 3-(2-chloro-4-nitrophenyl)furo[3,4-d]triazole-4,6-dione

3-(2-chloro-4-nitrophenyl)furo[3,4-d]triazole-4,6-dione (PubChem CID 82369524) has the molecular formula C10H3ClN4O5 and a molecular weight of 294.61 g/mol. Its IUPAC name is 3-(2-chloro-4-nitrophenyl)furo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name3-(2-chloro-4-nitrophenyl)furo[3,4-d]triazole-4,6-dione
PubChem CID82369524
Molecular FormulaC10H3ClN4O5
Molecular Weight294.61 g/mol
Exact Mass293.98
IUPAC Name3-(2-chloro-4-nitrophenyl)furo[3,4-d]triazole-4,6-dione
SMILESO=C1OC(=O)c2c1nnn2-c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H3ClN4O5/c11-5-3-4(15(18)19)1-2-6(5)14-8-7(12-13-14)9(16)20-10(8)17/h1-3H
InChIKeyDKUPYKLTIRJKKQ-UHFFFAOYSA-N
XLogP1.14
TPSA117.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.61
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-nitrophenyl)benzotriazole
CID 9212209
1-(2-chloro-4-nitrophenyl)-5-methylpyrazol-3-amine
CID 102942628
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
1-(2-chloro-4-nitrophenyl)pyrrole-2,5-dione
CID 4120945
1-(2-chloro-4-nitrophenyl)-5-methyl-1,2,4-triazole
CID 134610331
2-(benzotriazol-1-yl)-5-nitroaniline
CID 55080350
4-(2-chloro-4-nitrophenyl)morpholin-3-one
CID 69051891
3-bromo-1-(2-chloro-4-nitrophenyl)pyridin-2-one
CID 59536598
5-nitro-2-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile
CID 163338883
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-1-(2-methylphenyl)triazol-4-yl]methanone
CID 66551460
1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene
CID 155677930
[1-(2-bromophenyl)-5-methyltriazol-4-yl]-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 66551848

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-nitrophenyl)furo[3,4-d]triazole-4,6-dione?
The IUPAC name of 3-(2-chloro-4-nitrophenyl)furo[3,4-d]triazole-4,6-dione (CID 82369524) is 3-(2-chloro-4-nitrophenyl)furo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for 3-(2-chloro-4-nitrophenyl)furo[3,4-d]triazole-4,6-dione?
The canonical SMILES for 3-(2-chloro-4-nitrophenyl)furo[3,4-d]triazole-4,6-dione is O=C1OC(=O)c2c1nnn2-c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-(2-chloro-4-nitrophenyl)furo[3,4-d]triazole-4,6-dione?
The InChIKey is DKUPYKLTIRJKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3ClN4O5/c11-5-3-4(15(18)19)1-2-6(5)14-8-7(12-13-14)9(16)20-10(8)17/h1-3H.
What are the key properties of 3-(2-chloro-4-nitrophenyl)furo[3,4-d]triazole-4,6-dione?
3-(2-chloro-4-nitrophenyl)furo[3,4-d]triazole-4,6-dione has a molecular weight of 294.61 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-nitrophenyl)furo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 82369524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).