6-chloro-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonitrile

C9H3ClN4O4 — CID 21189950

IUPAC6-chloro-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonitrile
SMILESN#Cc1c(Cl)c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C9H3ClN4O4/c10-6-3(2-11)7-4(1-5(6)14(17)18)12-8(15)9(16)13-7/h1H,(H,12,15)(H,13,16)
InChIKeyFGKQPVBBUINHMW-UHFFFAOYSA-N
MW266.60 g/mol
LogP0.65
Rot. Bonds1

About 6-chloro-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonitrile

6-chloro-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonitrile (PubChem CID 21189950) has the molecular formula C9H3ClN4O4 and a molecular weight of 266.60 g/mol. Its IUPAC name is 6-chloro-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonitrile.

Molecular Properties

Compound Name6-chloro-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonitrile
PubChem CID21189950
Molecular FormulaC9H3ClN4O4
Molecular Weight266.60 g/mol
Exact Mass265.98
IUPAC Name6-chloro-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonitrile
SMILESN#Cc1c(Cl)c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C9H3ClN4O4/c10-6-3(2-11)7-4(1-5(6)14(17)18)12-8(15)9(16)13-7/h1H,(H,12,15)(H,13,16)
InChIKeyFGKQPVBBUINHMW-UHFFFAOYSA-N
XLogP0.65
TPSA132.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.60
LogP ≤ 50.65
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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonitrile?
The IUPAC name of 6-chloro-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonitrile (CID 21189950) is 6-chloro-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonitrile.
What is the SMILES notation for 6-chloro-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonitrile?
The canonical SMILES for 6-chloro-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonitrile is N#Cc1c(Cl)c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of 6-chloro-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonitrile?
The InChIKey is FGKQPVBBUINHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClN4O4/c10-6-3(2-11)7-4(1-5(6)14(17)18)12-8(15)9(16)13-7/h1H,(H,12,15)(H,13,16).
What are the key properties of 6-chloro-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonitrile?
6-chloro-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonitrile has a molecular weight of 266.60 g/mol, XLogP of 0.65, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonitrile is sourced from PubChem (CID 21189950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).