7-methyl-8-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile

C10H6N4O4 — CID 10824301

IUPAC7-methyl-8-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile
SMILESCc1c(C#N)cc2[nH]c(=O)c(=O)[nH]c2c1[N+](=O)[O-]
InChIInChI=1S/C10H6N4O4/c1-4-5(3-11)2-6-7(8(4)14(17)18)13-10(16)9(15)12-6/h2H,1H3,(H,12,15)(H,13,16)
InChIKeyBSXGSPARFQTNEN-UHFFFAOYSA-N
MW246.18 g/mol
LogP0.30
Rot. Bonds1

About 7-methyl-8-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile

7-methyl-8-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile (PubChem CID 10824301) has the molecular formula C10H6N4O4 and a molecular weight of 246.18 g/mol. Its IUPAC name is 7-methyl-8-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile.

Molecular Properties

Compound Name7-methyl-8-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile
PubChem CID10824301
Molecular FormulaC10H6N4O4
Molecular Weight246.18 g/mol
Exact Mass246.04
IUPAC Name7-methyl-8-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile
SMILESCc1c(C#N)cc2[nH]c(=O)c(=O)[nH]c2c1[N+](=O)[O-]
InChIInChI=1S/C10H6N4O4/c1-4-5(3-11)2-6-7(8(4)14(17)18)13-10(16)9(15)12-6/h2H,1H3,(H,12,15)(H,13,16)
InChIKeyBSXGSPARFQTNEN-UHFFFAOYSA-N
XLogP0.30
TPSA132.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

6-Cyano-7-nitroquinoxaline-2,3-dione
CID 3721046
Acea-1328
CID 9816093
9-Methyl-6-nitro-1,4,7,8,9,10-hexahydro-pyrido[3,4-f]quinoxaline-2,3-dione
CID 9903685
7-Fluoro-6-methyl-5-nitro-1,4-dihydro-quinoxaline-2,3-dione
CID 10263627
(9S)-9-ethyl-3-hydroxy-6-nitro-7,8,9,10-tetrahydropyrido[3,4-f]quinoxalin-9-ium-2-olate
CID 10266209
2-[(6-Ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid
CID 10382357
5-Nitro-6,7-diethyl-1,4-dihydroquinoxaline-2,3-dione
CID 10611559
5-Nitro-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinoxaline-2,3-dione
CID 10705621
8-Methyl-6-nitro-1,4,7,8,9,10-hexahydro-pyrido[4,3-f]quinoxaline-2,3-dione
CID 11778178
5-Nitro-7-trifluoromethyl-1,4-dihydro-2,3-quinoxalinedione
CID 21189964
9-sec-Butyl-6-nitro-1,4,7,8,9,10-hexahydro-pyrido[3,4-f]quinoxaline-2,3-dione
CID 9973163
(9S)-3-hydroxy-9-isopropyl-6-nitro-7,8,9,10-tetrahydropyrido[3,4-f]quinoxalin-9-ium-2-olate
CID 10017901

Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile?
The IUPAC name of 7-methyl-8-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile (CID 10824301) is 7-methyl-8-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile.
What is the SMILES notation for 7-methyl-8-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile?
The canonical SMILES for 7-methyl-8-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile is Cc1c(C#N)cc2[nH]c(=O)c(=O)[nH]c2c1[N+](=O)[O-].
What is the InChIKey of 7-methyl-8-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile?
The InChIKey is BSXGSPARFQTNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O4/c1-4-5(3-11)2-6-7(8(4)14(17)18)13-10(16)9(15)12-6/h2H,1H3,(H,12,15)(H,13,16).
What are the key properties of 7-methyl-8-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile?
7-methyl-8-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile has a molecular weight of 246.18 g/mol, XLogP of 0.30, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile is sourced from PubChem (CID 10824301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).