butane-2,3-dione;tris(carbon dioxide);3,6-dimethyl-1H-quinoxalin-2-one;3,7-dimethyl-1H-quinoxalin-2-one;4-methylbenzene-1,2-diamine

C34H36N6O10 — CID 176536369

IUPACbutane-2,3-dione;tris(carbon dioxide);3,6-dimethyl-1H-quinoxalin-2-one;3,7-dimethyl-1H-quinoxalin-2-one;4-methylbenzene-1,2-diamine
SMILESCC(=O)C(C)=O.Cc1ccc(N)c(N)c1.Cc1ccc2[nH]c(=O)c(C)nc2c1.Cc1ccc2nc(C)c(=O)[nH]c2c1.O=C=O.O=C=O.O=C=O
InChIInChI=1S/2C10H10N2O.C7H10N2.C4H6O2.3CO2/c1-6-3-4-8-9(5-6)11-7(2)10(13)12-8;1-6-3-4-8-9(5-6)12-10(13)7(2)11-8;1-5-2-3-6(8)7(9)4-5;1-3(5)4(2)6;3*2-1-3/h2*3-5H,1-2H3,(H,12,13);2-4H,8-9H2,1H3;1-2H3;;;
InChIKeyRUBSMWRAIUJFBP-UHFFFAOYSA-N
MW688.69 g/mol
LogP2.65
Rot. Bonds1

About butane-2,3-dione;tris(carbon dioxide);3,6-dimethyl-1H-quinoxalin-2-one;3,7-dimethyl-1H-quinoxalin-2-one;4-methylbenzene-1,2-diamine

butane-2,3-dione;tris(carbon dioxide);3,6-dimethyl-1H-quinoxalin-2-one;3,7-dimethyl-1H-quinoxalin-2-one;4-methylbenzene-1,2-diamine (PubChem CID 176536369) has the molecular formula C34H36N6O10 and a molecular weight of 688.69 g/mol. Its IUPAC name is butane-2,3-dione;tris(carbon dioxide);3,6-dimethyl-1H-quinoxalin-2-one;3,7-dimethyl-1H-quinoxalin-2-one;4-methylbenzene-1,2-diamine.

Molecular Properties

Compound Namebutane-2,3-dione;tris(carbon dioxide);3,6-dimethyl-1H-quinoxalin-2-one;3,7-dimethyl-1H-quinoxalin-2-one;4-methylbenzene-1,2-diamine
PubChem CID176536369
Molecular FormulaC34H36N6O10
Molecular Weight688.69 g/mol
Exact Mass688.25
IUPAC Namebutane-2,3-dione;tris(carbon dioxide);3,6-dimethyl-1H-quinoxalin-2-one;3,7-dimethyl-1H-quinoxalin-2-one;4-methylbenzene-1,2-diamine
SMILESCC(=O)C(C)=O.Cc1ccc(N)c(N)c1.Cc1ccc2[nH]c(=O)c(C)nc2c1.Cc1ccc2nc(C)c(=O)[nH]c2c1.O=C=O.O=C=O.O=C=O
InChIInChI=1S/2C10H10N2O.C7H10N2.C4H6O2.3CO2/c1-6-3-4-8-9(5-6)11-7(2)10(13)12-8;1-6-3-4-8-9(5-6)12-10(13)7(2)11-8;1-5-2-3-6(8)7(9)4-5;1-3(5)4(2)6;3*2-1-3/h2*3-5H,1-2H3,(H,12,13);2-4H,8-9H2,1H3;1-2H3;;;
InChIKeyRUBSMWRAIUJFBP-UHFFFAOYSA-N
XLogP2.65
TPSA280.10 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.69
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze butane-2,3-dione;tris(carbon dioxide);3,6-dimethyl-1H-quinoxalin-2-one;3,7-dimethyl-1H-quinoxalin-2-one;4-methylbenzene-1,2-diamine with MolForge

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Launch Full Analysis

Related Compounds

bis(carbon dioxide);ethanol;4-methylbenzene-1,2-diamine;6-methyl-2-phenyl-1H-benzimidazole
CID 159310716
ethyl 6-methyl-3-oxo-4H-quinoxaline-2-carboxylate;ethyl 7-methyl-3-oxo-4H-quinoxaline-2-carboxylate
CID 123754273
ethyl 7-methyl-3-oxo-4H-quinoxaline-2-carboxylate
CID 18008890
6-bromo-3-methyl-1H-quinoxalin-2-one
CID 11630070
7-(aminomethyl)-3-methyl-1H-quinoxalin-2-one
CID 177146036
3-(aminomethyl)-7-methyl-1H-quinoxalin-2-one
CID 117274834
1-[4-amino-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-2-sulfanylethanone
CID 19817714
methane;4-(6-methyl-1H-benzimidazol-2-yl)aniline
CID 159476815
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
N-[2-(6-methyl-3-oxo-4H-quinoxalin-2-yl)phenyl]acetamide
CID 3163691
1-(6-methyl-1H-benzimidazol-2-yl)propan-1-one;propane
CID 168980349
5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline
CID 62874080

Frequently Asked Questions

What is the IUPAC name of butane-2,3-dione;tris(carbon dioxide);3,6-dimethyl-1H-quinoxalin-2-one;3,7-dimethyl-1H-quinoxalin-2-one;4-methylbenzene-1,2-diamine?
The IUPAC name of butane-2,3-dione;tris(carbon dioxide);3,6-dimethyl-1H-quinoxalin-2-one;3,7-dimethyl-1H-quinoxalin-2-one;4-methylbenzene-1,2-diamine (CID 176536369) is butane-2,3-dione;tris(carbon dioxide);3,6-dimethyl-1H-quinoxalin-2-one;3,7-dimethyl-1H-quinoxalin-2-one;4-methylbenzene-1,2-diamine.
What is the SMILES notation for butane-2,3-dione;tris(carbon dioxide);3,6-dimethyl-1H-quinoxalin-2-one;3,7-dimethyl-1H-quinoxalin-2-one;4-methylbenzene-1,2-diamine?
The canonical SMILES for butane-2,3-dione;tris(carbon dioxide);3,6-dimethyl-1H-quinoxalin-2-one;3,7-dimethyl-1H-quinoxalin-2-one;4-methylbenzene-1,2-diamine is CC(=O)C(C)=O.Cc1ccc(N)c(N)c1.Cc1ccc2[nH]c(=O)c(C)nc2c1.Cc1ccc2nc(C)c(=O)[nH]c2c1.O=C=O.O=C=O.O=C=O.
What is the InChIKey of butane-2,3-dione;tris(carbon dioxide);3,6-dimethyl-1H-quinoxalin-2-one;3,7-dimethyl-1H-quinoxalin-2-one;4-methylbenzene-1,2-diamine?
The InChIKey is RUBSMWRAIUJFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H10N2O.C7H10N2.C4H6O2.3CO2/c1-6-3-4-8-9(5-6)11-7(2)10(13)12-8;1-6-3-4-8-9(5-6)12-10(13)7(2)11-8;1-5-2-3-6(8)7(9)4-5;1-3(5)4(2)6;3*2-1-3/h2*3-5H,1-2H3,(H,12,13);2-4H,8-9H2,1H3;1-2H3;;;.
What are the key properties of butane-2,3-dione;tris(carbon dioxide);3,6-dimethyl-1H-quinoxalin-2-one;3,7-dimethyl-1H-quinoxalin-2-one;4-methylbenzene-1,2-diamine?
butane-2,3-dione;tris(carbon dioxide);3,6-dimethyl-1H-quinoxalin-2-one;3,7-dimethyl-1H-quinoxalin-2-one;4-methylbenzene-1,2-diamine has a molecular weight of 688.69 g/mol, XLogP of 2.65, 1 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,3-dione;tris(carbon dioxide);3,6-dimethyl-1H-quinoxalin-2-one;3,7-dimethyl-1H-quinoxalin-2-one;4-methylbenzene-1,2-diamine is sourced from PubChem (CID 176536369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).