actinium;[1-carboxy-2-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]azanide

C13H14AcN3O4- — CID 20720126

IUPACactinium;[1-carboxy-2-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]azanide
SMILESCc1cc2[nH]c(=O)c(=O)[nH]c2c(CC([NH-])C(=O)O)c1C.[Ac]
InChIInChI=1S/C13H14N3O4.Ac/c1-5-3-9-10(16-12(18)11(17)15-9)7(6(5)2)4-8(14)13(19)20;/h3,8,14H,4H2,1-2H3,(H,15,17)(H,16,18)(H,19,20);/q-1;
InChIKeyMWPRBOGRLONXNN-UHFFFAOYSA-N
MW503.27 g/mol
LogP0.88
Rot. Bonds3

About actinium;[1-carboxy-2-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]azanide

actinium;[1-carboxy-2-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]azanide (PubChem CID 20720126) has the molecular formula C13H14AcN3O4- and a molecular weight of 503.27 g/mol. Its IUPAC name is actinium;[1-carboxy-2-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]azanide.

Molecular Properties

Compound Nameactinium;[1-carboxy-2-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]azanide
PubChem CID20720126
Molecular FormulaC13H14AcN3O4-
Molecular Weight503.27 g/mol
Exact Mass503.13
IUPAC Nameactinium;[1-carboxy-2-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]azanide
SMILESCc1cc2[nH]c(=O)c(=O)[nH]c2c(CC([NH-])C(=O)O)c1C.[Ac]
InChIInChI=1S/C13H14N3O4.Ac/c1-5-3-9-10(16-12(18)11(17)15-9)7(6(5)2)4-8(14)13(19)20;/h3,8,14H,4H2,1-2H3,(H,15,17)(H,16,18)(H,19,20);/q-1;
InChIKeyMWPRBOGRLONXNN-UHFFFAOYSA-N
XLogP0.88
TPSA126.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.27
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze actinium;[1-carboxy-2-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]azanide with MolForge

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Related Compounds

2-(2,3-Dioxo-1,4-dihydroquinoxalin-5-yl)acetic acid
CID 44268169
(2s)-2-Amino-4-(2,3-Dioxo-1,2,3,4-Tetrahydroquinoxalin-6-Yl)butanoic Acid
CID 137348123
(2S)-2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid
CID 9992238
2-Amino-4-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)butanoic acid
CID 139033407
2-[8-Amino-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid
CID 18959597
3-[2,3-Dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]propanoic acid
CID 139819988
5-amino-5-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)pentanoic acid
CID 43457694
5-amino-5-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-methylpentanoic acid
CID 62941471
2-[2-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-6-yl]acetic acid
CID 84713894
(2S)-2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-2-methylpropanoic acid
CID 10400518
2-Amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-2-methylpropanoic acid
CID 13021360
2-Amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid
CID 13021371

Frequently Asked Questions

What is the IUPAC name of actinium;[1-carboxy-2-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]azanide?
The IUPAC name of actinium;[1-carboxy-2-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]azanide (CID 20720126) is actinium;[1-carboxy-2-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]azanide.
What is the SMILES notation for actinium;[1-carboxy-2-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]azanide?
The canonical SMILES for actinium;[1-carboxy-2-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]azanide is Cc1cc2[nH]c(=O)c(=O)[nH]c2c(CC([NH-])C(=O)O)c1C.[Ac].
What is the InChIKey of actinium;[1-carboxy-2-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]azanide?
The InChIKey is MWPRBOGRLONXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N3O4.Ac/c1-5-3-9-10(16-12(18)11(17)15-9)7(6(5)2)4-8(14)13(19)20;/h3,8,14H,4H2,1-2H3,(H,15,17)(H,16,18)(H,19,20);/q-1;.
What are the key properties of actinium;[1-carboxy-2-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]azanide?
actinium;[1-carboxy-2-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]azanide has a molecular weight of 503.27 g/mol, XLogP of 0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;[1-carboxy-2-(6,7-dimethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]azanide is sourced from PubChem (CID 20720126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).