acetic acid;1-(3-anilino-2-methylquinoxalin-5-yl)ethanone;2-(3-anilino-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;5-bromo-3-chloro-2-methylquinoxaline;8-bromo-3-methyl-N-phenylquinoxalin-2-amine;cyclohexane-1,3-dione;ethanol;2-methylprop-1-ene

C77H81Br2ClN14O7 — CID 161112051

IUPACacetic acid;1-(3-anilino-2-methylquinoxalin-5-yl)ethanone;2-(3-anilino-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;5-bromo-3-chloro-2-methylquinoxaline;8-bromo-3-methyl-N-phenylquinoxalin-2-amine;cyclohexane-1,3-dione;ethanol;2-methylprop-1-ene
SMILESC=C(C)C.CC(=O)O.CC(=O)c1cccc2nc(C)c(Nc3ccccc3)nc12.CCO.Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1Nc1ccccc1.Cc1nc2cccc(Br)c2nc1Cl.Cc1nc2cccc(Br)c2nc1Nc1ccccc1.N.O=C1CCCC(=O)C1
InChIInChI=1S/C22H19N5O.C17H15N3O.C15H12BrN3.C9H6BrClN2.C6H8O2.C4H8.C2H4O2.C2H6O.H3N/c1-13-21(25-14-6-3-2-4-7-14)27-20-15(8-5-9-18(20)24-13)19-12-16-17(26-19)10-11-23-22(16)28;1-11-17(19-13-7-4-3-5-8-13)20-16-14(12(2)21)9-6-10-15(16)18-11;1-10-15(18-11-6-3-2-4-7-11)19-14-12(16)8-5-9-13(14)17-10;1-5-9(11)13-8-6(10)3-2-4-7(8)12-5;7-5-2-1-3-6(8)4-5;1-4(2)3;1-2(3)4;1-2-3;/h2-9,12,26H,10-11H2,1H3,(H,23,28)(H,25,27);3-10H,1-2H3,(H,19,20);2-9H,1H3,(H,18,19);2-4H,1H3;1-4H2;1H2,2-3H3;1H3,(H,3,4);3H,2H2,1H3;1H3
InChIKeyDCRBYVRRJOFXHU-UHFFFAOYSA-N
MW1509.85 g/mol
LogP18.18
Rot. Bonds8

About acetic acid;1-(3-anilino-2-methylquinoxalin-5-yl)ethanone;2-(3-anilino-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;5-bromo-3-chloro-2-methylquinoxaline;8-bromo-3-methyl-N-phenylquinoxalin-2-amine;cyclohexane-1,3-dione;ethanol;2-methylprop-1-ene

acetic acid;1-(3-anilino-2-methylquinoxalin-5-yl)ethanone;2-(3-anilino-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;5-bromo-3-chloro-2-methylquinoxaline;8-bromo-3-methyl-N-phenylquinoxalin-2-amine;cyclohexane-1,3-dione;ethanol;2-methylprop-1-ene (PubChem CID 161112051) has the molecular formula C77H81Br2ClN14O7 and a molecular weight of 1509.85 g/mol. Its IUPAC name is acetic acid;1-(3-anilino-2-methylquinoxalin-5-yl)ethanone;2-(3-anilino-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;5-bromo-3-chloro-2-methylquinoxaline;8-bromo-3-methyl-N-phenylquinoxalin-2-amine;cyclohexane-1,3-dione;ethanol;2-methylprop-1-ene.

Molecular Properties

Compound Nameacetic acid;1-(3-anilino-2-methylquinoxalin-5-yl)ethanone;2-(3-anilino-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;5-bromo-3-chloro-2-methylquinoxaline;8-bromo-3-methyl-N-phenylquinoxalin-2-amine;cyclohexane-1,3-dione;ethanol;2-methylprop-1-ene
PubChem CID161112051
Molecular FormulaC77H81Br2ClN14O7
Molecular Weight1509.85 g/mol
Exact Mass1506.45
IUPAC Nameacetic acid;1-(3-anilino-2-methylquinoxalin-5-yl)ethanone;2-(3-anilino-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;5-bromo-3-chloro-2-methylquinoxaline;8-bromo-3-methyl-N-phenylquinoxalin-2-amine;cyclohexane-1,3-dione;ethanol;2-methylprop-1-ene
SMILESC=C(C)C.CC(=O)O.CC(=O)c1cccc2nc(C)c(Nc3ccccc3)nc12.CCO.Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1Nc1ccccc1.Cc1nc2cccc(Br)c2nc1Cl.Cc1nc2cccc(Br)c2nc1Nc1ccccc1.N.O=C1CCCC(=O)C1
InChIInChI=1S/C22H19N5O.C17H15N3O.C15H12BrN3.C9H6BrClN2.C6H8O2.C4H8.C2H4O2.C2H6O.H3N/c1-13-21(25-14-6-3-2-4-7-14)27-20-15(8-5-9-18(20)24-13)19-12-16-17(26-19)10-11-23-22(16)28;1-11-17(19-13-7-4-3-5-8-13)20-16-14(12(2)21)9-6-10-15(16)18-11;1-10-15(18-11-6-3-2-4-7-11)19-14-12(16)8-5-9-13(14)17-10;1-5-9(11)13-8-6(10)3-2-4-7(8)12-5;7-5-2-1-3-6(8)4-5;1-4(2)3;1-2(3)4;1-2-3;/h2-9,12,26H,10-11H2,1H3,(H,23,28)(H,25,27);3-10H,1-2H3,(H,19,20);2-9H,1H3,(H,18,19);2-4H,1H3;1-4H2;1H2,2-3H3;1H3,(H,3,4);3H,2H2,1H3;1H3
InChIKeyDCRBYVRRJOFXHU-UHFFFAOYSA-N
XLogP18.18
TPSA327.84 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001509.85
LogP ≤ 518.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze acetic acid;1-(3-anilino-2-methylquinoxalin-5-yl)ethanone;2-(3-anilino-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;5-bromo-3-chloro-2-methylquinoxaline;8-bromo-3-methyl-N-phenylquinoxalin-2-amine;cyclohexane-1,3-dione;ethanol;2-methylprop-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(3-anilino-2-methylquinoxalin-5-yl)ethanone;2-(3-anilino-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;5-bromo-3-chloro-2-methylquinoxaline;8-bromo-3-methyl-N-phenylquinoxalin-2-amine;cyclohexane-1,3-dione;ethanol;2-methylprop-1-ene?
The IUPAC name of acetic acid;1-(3-anilino-2-methylquinoxalin-5-yl)ethanone;2-(3-anilino-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;5-bromo-3-chloro-2-methylquinoxaline;8-bromo-3-methyl-N-phenylquinoxalin-2-amine;cyclohexane-1,3-dione;ethanol;2-methylprop-1-ene (CID 161112051) is acetic acid;1-(3-anilino-2-methylquinoxalin-5-yl)ethanone;2-(3-anilino-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;5-bromo-3-chloro-2-methylquinoxaline;8-bromo-3-methyl-N-phenylquinoxalin-2-amine;cyclohexane-1,3-dione;ethanol;2-methylprop-1-ene.
What is the SMILES notation for acetic acid;1-(3-anilino-2-methylquinoxalin-5-yl)ethanone;2-(3-anilino-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;5-bromo-3-chloro-2-methylquinoxaline;8-bromo-3-methyl-N-phenylquinoxalin-2-amine;cyclohexane-1,3-dione;ethanol;2-methylprop-1-ene?
The canonical SMILES for acetic acid;1-(3-anilino-2-methylquinoxalin-5-yl)ethanone;2-(3-anilino-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;5-bromo-3-chloro-2-methylquinoxaline;8-bromo-3-methyl-N-phenylquinoxalin-2-amine;cyclohexane-1,3-dione;ethanol;2-methylprop-1-ene is C=C(C)C.CC(=O)O.CC(=O)c1cccc2nc(C)c(Nc3ccccc3)nc12.CCO.Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1Nc1ccccc1.Cc1nc2cccc(Br)c2nc1Cl.Cc1nc2cccc(Br)c2nc1Nc1ccccc1.N.O=C1CCCC(=O)C1.
What is the InChIKey of acetic acid;1-(3-anilino-2-methylquinoxalin-5-yl)ethanone;2-(3-anilino-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;5-bromo-3-chloro-2-methylquinoxaline;8-bromo-3-methyl-N-phenylquinoxalin-2-amine;cyclohexane-1,3-dione;ethanol;2-methylprop-1-ene?
The InChIKey is DCRBYVRRJOFXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O.C17H15N3O.C15H12BrN3.C9H6BrClN2.C6H8O2.C4H8.C2H4O2.C2H6O.H3N/c1-13-21(25-14-6-3-2-4-7-14)27-20-15(8-5-9-18(20)24-13)19-12-16-17(26-19)10-11-23-22(16)28;1-11-17(19-13-7-4-3-5-8-13)20-16-14(12(2)21)9-6-10-15(16)18-11;1-10-15(18-11-6-3-2-4-7-11)19-14-12(16)8-5-9-13(14)17-10;1-5-9(11)13-8-6(10)3-2-4-7(8)12-5;7-5-2-1-3-6(8)4-5;1-4(2)3;1-2(3)4;1-2-3;/h2-9,12,26H,10-11H2,1H3,(H,23,28)(H,25,27);3-10H,1-2H3,(H,19,20);2-9H,1H3,(H,18,19);2-4H,1H3;1-4H2;1H2,2-3H3;1H3,(H,3,4);3H,2H2,1H3;1H3.
What are the key properties of acetic acid;1-(3-anilino-2-methylquinoxalin-5-yl)ethanone;2-(3-anilino-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;5-bromo-3-chloro-2-methylquinoxaline;8-bromo-3-methyl-N-phenylquinoxalin-2-amine;cyclohexane-1,3-dione;ethanol;2-methylprop-1-ene?
acetic acid;1-(3-anilino-2-methylquinoxalin-5-yl)ethanone;2-(3-anilino-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;5-bromo-3-chloro-2-methylquinoxaline;8-bromo-3-methyl-N-phenylquinoxalin-2-amine;cyclohexane-1,3-dione;ethanol;2-methylprop-1-ene has a molecular weight of 1509.85 g/mol, XLogP of 18.18, 8 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-(3-anilino-2-methylquinoxalin-5-yl)ethanone;2-(3-anilino-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;5-bromo-3-chloro-2-methylquinoxaline;8-bromo-3-methyl-N-phenylquinoxalin-2-amine;cyclohexane-1,3-dione;ethanol;2-methylprop-1-ene is sourced from PubChem (CID 161112051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).