7-chloro-5-nitro-6-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione

C9H3ClF3N3O4 — CID 10041014

IUPAC7-chloro-5-nitro-6-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(Cl)c(C(F)(F)F)c([N+](=O)[O-])c2[nH]c1=O
InChIInChI=1S/C9H3ClF3N3O4/c10-2-1-3-5(15-8(18)7(17)14-3)6(16(19)20)4(2)9(11,12)13/h1H,(H,14,17)(H,15,18)
InChIKeyGZZBUQCJIPRPMB-UHFFFAOYSA-N
MW309.59 g/mol
LogP1.80
Rot. Bonds1

About 7-chloro-5-nitro-6-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione

7-chloro-5-nitro-6-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 10041014) has the molecular formula C9H3ClF3N3O4 and a molecular weight of 309.59 g/mol. Its IUPAC name is 7-chloro-5-nitro-6-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name7-chloro-5-nitro-6-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione
PubChem CID10041014
Molecular FormulaC9H3ClF3N3O4
Molecular Weight309.59 g/mol
Exact Mass308.98
IUPAC Name7-chloro-5-nitro-6-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(Cl)c(C(F)(F)F)c([N+](=O)[O-])c2[nH]c1=O
InChIInChI=1S/C9H3ClF3N3O4/c10-2-1-3-5(15-8(18)7(17)14-3)6(16(19)20)4(2)9(11,12)13/h1H,(H,14,17)(H,15,18)
InChIKeyGZZBUQCJIPRPMB-UHFFFAOYSA-N
XLogP1.80
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.59
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

Acea-1416
CID 9816526
6-Chloro-7-methyl-5-nitro-1,4-dihydro-quinoxaline-2,3-dione
CID 10106426
7-Fluoro-6-methyl-5-nitro-1,4-dihydro-quinoxaline-2,3-dione
CID 10263627
6-Chloro-7-ethyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 10683434
7-Chloro-6-fluoro-5-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 9992729
6-Chloro-5-nitro-7-trifluoromethyl-1,4-dihydro-2,3-quinoxalinedione
CID 10542937
5-Amino-7-chloro-6-methyl-1,4-dihydro-quinoxaline-2,3-dione
CID 10561180
5-Chloro-6-nitro-7-trifluoromethyl-1,4-dihydroquinoxaline-2,3-dione
CID 10566875
6-Chloro-7-trifluoromethyl-1,4-dihydro-2,3-quinoxalinedione
CID 10611689
7-Chloro-6-ethyl-5-nitro-1,4-dihydro-quinoxaline-2,3-dione
CID 10707115
7-Chloro-5-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 12747055
5-Nitro-7-trifluoromethyl-1,4-dihydro-2,3-quinoxalinedione
CID 21189964

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-nitro-6-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 7-chloro-5-nitro-6-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione (CID 10041014) is 7-chloro-5-nitro-6-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 7-chloro-5-nitro-6-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 7-chloro-5-nitro-6-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2cc(Cl)c(C(F)(F)F)c([N+](=O)[O-])c2[nH]c1=O.
What is the InChIKey of 7-chloro-5-nitro-6-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is GZZBUQCJIPRPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClF3N3O4/c10-2-1-3-5(15-8(18)7(17)14-3)6(16(19)20)4(2)9(11,12)13/h1H,(H,14,17)(H,15,18).
What are the key properties of 7-chloro-5-nitro-6-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
7-chloro-5-nitro-6-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 309.59 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-nitro-6-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 10041014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).