benzene-1,2-diamine;ethyl 3-ethylquinoxaline-2-carboxylate;ethyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]pent-2-enoate;3-ethylquinoxaline-2-carbaldehyde

C42H52N8O7 — CID 157131380

IUPACbenzene-1,2-diamine;ethyl 3-ethylquinoxaline-2-carboxylate;ethyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]pent-2-enoate;3-ethylquinoxaline-2-carbaldehyde
SMILESCCOC(=O)/C=C(CC)/N=N/C(=O)OC(C)(C)C.CCOC(=O)c1nc2ccccc2nc1CC.CCc1nc2ccccc2nc1C=O.Nc1ccccc1N
InChIInChI=1S/C13H14N2O2.C12H20N2O4.C11H10N2O.C6H8N2/c1-3-9-12(13(16)17-4-2)15-11-8-6-5-7-10(11)14-9;1-6-9(8-10(15)17-7-2)13-14-11(16)18-12(3,4)5;1-2-8-11(7-14)13-10-6-4-3-5-9(10)12-8;7-5-3-1-2-4-6(5)8/h5-8H,3-4H2,1-2H3;8H,6-7H2,1-5H3;3-7H,2H2,1H3;1-4H,7-8H2/b;9-8+,14-13+;;
InChIKeyAJCRSRWIWLBGGH-ONVSIWDJSA-N
MW780.93 g/mol
LogP8.46
Rot. Bonds9

About benzene-1,2-diamine;ethyl 3-ethylquinoxaline-2-carboxylate;ethyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]pent-2-enoate;3-ethylquinoxaline-2-carbaldehyde

benzene-1,2-diamine;ethyl 3-ethylquinoxaline-2-carboxylate;ethyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]pent-2-enoate;3-ethylquinoxaline-2-carbaldehyde (PubChem CID 157131380) has the molecular formula C42H52N8O7 and a molecular weight of 780.93 g/mol. Its IUPAC name is benzene-1,2-diamine;ethyl 3-ethylquinoxaline-2-carboxylate;ethyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]pent-2-enoate;3-ethylquinoxaline-2-carbaldehyde.

Molecular Properties

Compound Namebenzene-1,2-diamine;ethyl 3-ethylquinoxaline-2-carboxylate;ethyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]pent-2-enoate;3-ethylquinoxaline-2-carbaldehyde
PubChem CID157131380
Molecular FormulaC42H52N8O7
Molecular Weight780.93 g/mol
Exact Mass780.40
IUPAC Namebenzene-1,2-diamine;ethyl 3-ethylquinoxaline-2-carboxylate;ethyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]pent-2-enoate;3-ethylquinoxaline-2-carbaldehyde
SMILESCCOC(=O)/C=C(CC)/N=N/C(=O)OC(C)(C)C.CCOC(=O)c1nc2ccccc2nc1CC.CCc1nc2ccccc2nc1C=O.Nc1ccccc1N
InChIInChI=1S/C13H14N2O2.C12H20N2O4.C11H10N2O.C6H8N2/c1-3-9-12(13(16)17-4-2)15-11-8-6-5-7-10(11)14-9;1-6-9(8-10(15)17-7-2)13-14-11(16)18-12(3,4)5;1-2-8-11(7-14)13-10-6-4-3-5-9(10)12-8;7-5-3-1-2-4-6(5)8/h5-8H,3-4H2,1-2H3;8H,6-7H2,1-5H3;3-7H,2H2,1H3;1-4H,7-8H2/b;9-8+,14-13+;;
InChIKeyAJCRSRWIWLBGGH-ONVSIWDJSA-N
XLogP8.46
TPSA224.29 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.93
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze benzene-1,2-diamine;ethyl 3-ethylquinoxaline-2-carboxylate;ethyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]pent-2-enoate;3-ethylquinoxaline-2-carbaldehyde with MolForge

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Related Compounds

ethyl 3-chloroquinoxaline-2-carboxylate;ethyl 3-methoxyquinoxaline-2-carboxylate;3-methoxyquinoxaline-2-carbaldehyde
CID 158776977
ethyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate
CID 11831594
ethyl 3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate
CID 73121178
ethyl 3-(imidazol-1-ylmethyl)quinoxaline-2-carboxylate
CID 54020274
ethyl 3,4-difluoroquinoline-2-carboxylate
CID 175398160
methyl (E)-3-(ethoxycarbonyldiazenyl)pent-2-enoate
CID 102575552
ethyl 3-(4,6-dimethylpyrimidin-2-yl)oxyquinoxaline-2-carboxylate
CID 134114694
4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoic acid
CID 59113312
ethyl 2-formyl-6-methylpyridine-3-carboxylate
CID 112757143
ethyl 3-[4-(2,4-dimethylphenyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 50764980
ethyl 3-acetyl-4-tert-butylquinoline-2-carboxylate
CID 70912053
ethyl 4-[(2-methylpropan-2-yl)oxy]cinnoline-3-carboxylate
CID 64624967

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;ethyl 3-ethylquinoxaline-2-carboxylate;ethyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]pent-2-enoate;3-ethylquinoxaline-2-carbaldehyde?
The IUPAC name of benzene-1,2-diamine;ethyl 3-ethylquinoxaline-2-carboxylate;ethyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]pent-2-enoate;3-ethylquinoxaline-2-carbaldehyde (CID 157131380) is benzene-1,2-diamine;ethyl 3-ethylquinoxaline-2-carboxylate;ethyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]pent-2-enoate;3-ethylquinoxaline-2-carbaldehyde.
What is the SMILES notation for benzene-1,2-diamine;ethyl 3-ethylquinoxaline-2-carboxylate;ethyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]pent-2-enoate;3-ethylquinoxaline-2-carbaldehyde?
The canonical SMILES for benzene-1,2-diamine;ethyl 3-ethylquinoxaline-2-carboxylate;ethyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]pent-2-enoate;3-ethylquinoxaline-2-carbaldehyde is CCOC(=O)/C=C(CC)/N=N/C(=O)OC(C)(C)C.CCOC(=O)c1nc2ccccc2nc1CC.CCc1nc2ccccc2nc1C=O.Nc1ccccc1N.
What is the InChIKey of benzene-1,2-diamine;ethyl 3-ethylquinoxaline-2-carboxylate;ethyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]pent-2-enoate;3-ethylquinoxaline-2-carbaldehyde?
The InChIKey is AJCRSRWIWLBGGH-ONVSIWDJSA-N. The full InChI is InChI=1S/C13H14N2O2.C12H20N2O4.C11H10N2O.C6H8N2/c1-3-9-12(13(16)17-4-2)15-11-8-6-5-7-10(11)14-9;1-6-9(8-10(15)17-7-2)13-14-11(16)18-12(3,4)5;1-2-8-11(7-14)13-10-6-4-3-5-9(10)12-8;7-5-3-1-2-4-6(5)8/h5-8H,3-4H2,1-2H3;8H,6-7H2,1-5H3;3-7H,2H2,1H3;1-4H,7-8H2/b;9-8+,14-13+;;.
What are the key properties of benzene-1,2-diamine;ethyl 3-ethylquinoxaline-2-carboxylate;ethyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]pent-2-enoate;3-ethylquinoxaline-2-carbaldehyde?
benzene-1,2-diamine;ethyl 3-ethylquinoxaline-2-carboxylate;ethyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]pent-2-enoate;3-ethylquinoxaline-2-carbaldehyde has a molecular weight of 780.93 g/mol, XLogP of 8.46, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;ethyl 3-ethylquinoxaline-2-carboxylate;ethyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]pent-2-enoate;3-ethylquinoxaline-2-carbaldehyde is sourced from PubChem (CID 157131380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).