7-bromo-5-(dimethoxyphosphorylmethyl)-6-nitro-1,4-dihydroquinoxaline-2,3-dione

C11H11BrN3O7P — CID 54088943

IUPAC7-bromo-5-(dimethoxyphosphorylmethyl)-6-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESCOP(=O)(Cc1c([N+](=O)[O-])c(Br)cc2[nH]c(=O)c(=O)[nH]c12)OC
InChIInChI=1S/C11H11BrN3O7P/c1-21-23(20,22-2)4-5-8-7(13-10(16)11(17)14-8)3-6(12)9(5)15(18)19/h3H,4H2,1-2H3,(H,13,16)(H,14,17)
InChIKeyMSMQUAGLERRHNB-UHFFFAOYSA-N
MW408.10 g/mol
LogP1.87
Rot. Bonds5

About 7-bromo-5-(dimethoxyphosphorylmethyl)-6-nitro-1,4-dihydroquinoxaline-2,3-dione

7-bromo-5-(dimethoxyphosphorylmethyl)-6-nitro-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 54088943) has the molecular formula C11H11BrN3O7P and a molecular weight of 408.10 g/mol. Its IUPAC name is 7-bromo-5-(dimethoxyphosphorylmethyl)-6-nitro-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name7-bromo-5-(dimethoxyphosphorylmethyl)-6-nitro-1,4-dihydroquinoxaline-2,3-dione
PubChem CID54088943
Molecular FormulaC11H11BrN3O7P
Molecular Weight408.10 g/mol
Exact Mass406.95
IUPAC Name7-bromo-5-(dimethoxyphosphorylmethyl)-6-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESCOP(=O)(Cc1c([N+](=O)[O-])c(Br)cc2[nH]c(=O)c(=O)[nH]c12)OC
InChIInChI=1S/C11H11BrN3O7P/c1-21-23(20,22-2)4-5-8-7(13-10(16)11(17)14-8)3-6(12)9(5)15(18)19/h3H,4H2,1-2H3,(H,13,16)(H,14,17)
InChIKeyMSMQUAGLERRHNB-UHFFFAOYSA-N
XLogP1.87
TPSA144.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.10
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

7-fluoro-6-methoxy-5-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 10682422
7,8-dibromo-6-nitro-1H-1,4-benzodiazepine-2,3,5-trione
CID 23354489
6-bromo-9-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione
CID 15066339
6-bromo-10-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione
CID 15066340
6-fluoro-5,7-dinitro-1,4-dihydroquinoxaline-2,3-dione
CID 21189952
6,7-dibromo-3,5-dinitro-1H-quinoxalin-2-one
CID 23354320
7-bromo-5-ethyl-1,4-dihydroquinoxaline-2,3-dione
CID 21189943
[(1R)-1-(dimethylamino)-2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]phosphonic acid
CID 10383749
2-[methyl-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid
CID 10426257
1-bromo-5-methoxy-3-methyl-2-nitrobenzene
CID 86107754
7-nitro-5-[(propan-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 18706560
5-[(5-amino-2-methoxy-2H-pyridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 70271856

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(dimethoxyphosphorylmethyl)-6-nitro-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 7-bromo-5-(dimethoxyphosphorylmethyl)-6-nitro-1,4-dihydroquinoxaline-2,3-dione (CID 54088943) is 7-bromo-5-(dimethoxyphosphorylmethyl)-6-nitro-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 7-bromo-5-(dimethoxyphosphorylmethyl)-6-nitro-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 7-bromo-5-(dimethoxyphosphorylmethyl)-6-nitro-1,4-dihydroquinoxaline-2,3-dione is COP(=O)(Cc1c([N+](=O)[O-])c(Br)cc2[nH]c(=O)c(=O)[nH]c12)OC.
What is the InChIKey of 7-bromo-5-(dimethoxyphosphorylmethyl)-6-nitro-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is MSMQUAGLERRHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN3O7P/c1-21-23(20,22-2)4-5-8-7(13-10(16)11(17)14-8)3-6(12)9(5)15(18)19/h3H,4H2,1-2H3,(H,13,16)(H,14,17).
What are the key properties of 7-bromo-5-(dimethoxyphosphorylmethyl)-6-nitro-1,4-dihydroquinoxaline-2,3-dione?
7-bromo-5-(dimethoxyphosphorylmethyl)-6-nitro-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 408.10 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(dimethoxyphosphorylmethyl)-6-nitro-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 54088943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).