methyl 3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxopropanoate

C12H10N2O5 — CID 82666291

IUPACmethyl 3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIInChI=1S/C12H10N2O5/c1-19-10(16)5-9(15)6-2-3-7-8(4-6)14-12(18)11(17)13-7/h2-4H,5H2,1H3,(H,13,17)(H,14,18)
InChIKeySCJDYTOWFVZUGX-UHFFFAOYSA-N
MW262.22 g/mol
LogP-0.04
Rot. Bonds3

About methyl 3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxopropanoate

methyl 3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxopropanoate (PubChem CID 82666291) has the molecular formula C12H10N2O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is methyl 3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxopropanoate
PubChem CID82666291
Molecular FormulaC12H10N2O5
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC Namemethyl 3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIInChI=1S/C12H10N2O5/c1-19-10(16)5-9(15)6-2-3-7-8(4-6)14-12(18)11(17)13-7/h2-4H,5H2,1H3,(H,13,17)(H,14,18)
InChIKeySCJDYTOWFVZUGX-UHFFFAOYSA-N
XLogP-0.04
TPSA109.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxopropanoate with MolForge

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Related Compounds

methyl 3-(9H-carbazol-3-yl)-3-oxopropanoate
CID 82667262
2-[2-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-2-oxoethoxy]acetic acid
CID 61329534
CID 59759171
CID 59759171
methyl 3-(3,4-difluorophenyl)-3-oxopropanoate
CID 79023808
methyl 5-amino-5-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)pentanoate
CID 60860320
methyl 3-[3-(methylamino)phenyl]-3-oxopropanoate
CID 54055806
N-(4-acetylphenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 23474514
N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-2-methoxyacetamide
CID 60701020
methyl 3-(3-ethyl-4-methoxyphenyl)-3-oxopropanoate
CID 95452456
methyl 3-(4-tert-butylphenyl)-3-oxopropanoate
CID 2757311
methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 142350282
5-(2-aminoacetyl)-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 18002813

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxopropanoate (CID 82666291) is methyl 3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxopropanoate is COC(=O)CC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1.
What is the InChIKey of methyl 3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxopropanoate?
The InChIKey is SCJDYTOWFVZUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5/c1-19-10(16)5-9(15)6-2-3-7-8(4-6)14-12(18)11(17)13-7/h2-4H,5H2,1H3,(H,13,17)(H,14,18).
What are the key properties of methyl 3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxopropanoate?
methyl 3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxopropanoate has a molecular weight of 262.22 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxopropanoate is sourced from PubChem (CID 82666291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).