6-(4H-imidazol-4-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride

C11H8ClN5O4 — CID 171137791

IUPAC6-(4H-imidazol-4-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
SMILESCl.O=c1[nH]c2cc(C3C=NC=N3)c([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C11H7N5O4.ClH/c17-10-11(18)15-7-2-9(16(19)20)5(1-6(7)14-10)8-3-12-4-13-8;/h1-4,8H,(H,14,17)(H,15,18);1H
InChIKeyUOTNZMZKYFESBG-UHFFFAOYSA-N
MW309.67 g/mol
LogP0.70
Rot. Bonds2

About 6-(4H-imidazol-4-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride

6-(4H-imidazol-4-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride (PubChem CID 171137791) has the molecular formula C11H8ClN5O4 and a molecular weight of 309.67 g/mol. Its IUPAC name is 6-(4H-imidazol-4-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride.

Molecular Properties

Compound Name6-(4H-imidazol-4-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
PubChem CID171137791
Molecular FormulaC11H8ClN5O4
Molecular Weight309.67 g/mol
Exact Mass309.03
IUPAC Name6-(4H-imidazol-4-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
SMILESCl.O=c1[nH]c2cc(C3C=NC=N3)c([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C11H7N5O4.ClH/c17-10-11(18)15-7-2-9(16(19)20)5(1-6(7)14-10)8-3-12-4-13-8;/h1-4,8H,(H,14,17)(H,15,18);1H
InChIKeyUOTNZMZKYFESBG-UHFFFAOYSA-N
XLogP0.70
TPSA133.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.67
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

6,7-dinitro-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione
CID 10848460
6-imidazol-1-yl-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
CID 5486547
6-fluoro-5,7-dinitro-1,4-dihydroquinoxaline-2,3-dione
CID 21189952
6-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide
CID 45262758
6-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 4038142
5-chloro-6-nitro-1,3-dihydrobenzimidazol-2-one
CID 14566226
6-chloro-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonitrile
CID 21189950
6-(3-chloro-4-oxo-1-pyridinyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 22903578
6-nitro-7-(4-phenylnaphthalen-1-yl)sulfinyl-1,4-dihydroquinoxaline-2,3-dione
CID 139755988
1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methyl]piperidine-4-carboxylic acid;hydrobromide
CID 45265397
6-nitro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid
CID 22707612
1-hydroxy-6-methyl-8-nitro-4H-pyrido[2,3-b]pyrazine-2,3-dione
CID 57021774

Frequently Asked Questions

What is the IUPAC name of 6-(4H-imidazol-4-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride?
The IUPAC name of 6-(4H-imidazol-4-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride (CID 171137791) is 6-(4H-imidazol-4-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride.
What is the SMILES notation for 6-(4H-imidazol-4-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride?
The canonical SMILES for 6-(4H-imidazol-4-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride is Cl.O=c1[nH]c2cc(C3C=NC=N3)c([N+](=O)[O-])cc2[nH]c1=O.
What is the InChIKey of 6-(4H-imidazol-4-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride?
The InChIKey is UOTNZMZKYFESBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O4.ClH/c17-10-11(18)15-7-2-9(16(19)20)5(1-6(7)14-10)8-3-12-4-13-8;/h1-4,8H,(H,14,17)(H,15,18);1H.
What are the key properties of 6-(4H-imidazol-4-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride?
6-(4H-imidazol-4-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride has a molecular weight of 309.67 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4H-imidazol-4-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride is sourced from PubChem (CID 171137791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).