4-aminobenzonitrile;ethyl 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidate;4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidamide;methane;triiodovanadium;2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine-5-carbaldehyde;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile

C90H110I3N16O12V — CID 158160133

IUPAC4-aminobenzonitrile;ethyl 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidate;4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidamide;methane;triiodovanadium;2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine-5-carbaldehyde;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile
SMILESC.C.C.C.Cc1ncc(/C=N/c2ccc(C#N)cc2)c2c1OC(C)(C)OC2.Cc1ncc(C=O)c2c1OC(C)(C)OC2.Cc1ncc(CNc2ccc(C#N)cc2)c2c1OC(C)(C)OC2.I[V](I)I.N#Cc1ccc(N)cc1.[H]/N=C(\N)c1ccc(NCc2cnc(C)c(O)c2CO)cc1.[H]/N=C(\OCC)c1ccc(NCc2cnc(C)c(O)c2CO)cc1
InChIInChI=1S/C18H19N3O2.C18H17N3O2.C17H21N3O3.C15H18N4O2.C11H13NO3.C7H6N2.4CH4.3HI.V/c2*1-12-17-16(11-22-18(2,3)23-17)14(9-20-12)10-21-15-6-4-13(8-19)5-7-15;1-3-23-17(18)12-4-6-14(7-5-12)20-9-13-8-19-11(2)16(22)15(13)10-21;1-9-14(21)13(8-20)11(6-18-9)7-19-12-4-2-10(3-5-12)15(16)17;1-7-10-9(8(5-13)4-12-7)6-14-11(2,3)15-10;8-5-6-1-3-7(9)4-2-6;;;;;;;;/h4-7,9,21H,10-11H2,1-3H3;4-7,9-10H,11H2,1-3H3;4-8,18,20-22H,3,9-10H2,1-2H3;2-6,19-21H,7-8H2,1H3,(H3,16,17);4-5H,6H2,1-3H3;1-4H,9H2;4*1H4;3*1H;/q;;;;;;;;;;;;;+3/p-3/b;21-10+;18-17-;;;;;;;;;;;
InChIKeyFWDXQNVEDDEJNT-OZSWZVOTSA-K
MW2039.63 g/mol
LogP19.41
Rot. Bonds17

About 4-aminobenzonitrile;ethyl 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidate;4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidamide;methane;triiodovanadium;2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine-5-carbaldehyde;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile

4-aminobenzonitrile;ethyl 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidate;4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidamide;methane;triiodovanadium;2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine-5-carbaldehyde;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile (PubChem CID 158160133) has the molecular formula C90H110I3N16O12V and a molecular weight of 2039.63 g/mol. Its IUPAC name is 4-aminobenzonitrile;ethyl 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidate;4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidamide;methane;triiodovanadium;2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine-5-carbaldehyde;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile.

Molecular Properties

Compound Name4-aminobenzonitrile;ethyl 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidate;4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidamide;methane;triiodovanadium;2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine-5-carbaldehyde;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile
PubChem CID158160133
Molecular FormulaC90H110I3N16O12V
Molecular Weight2039.63 g/mol
Exact Mass2038.51
IUPAC Name4-aminobenzonitrile;ethyl 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidate;4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidamide;methane;triiodovanadium;2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine-5-carbaldehyde;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile
SMILESC.C.C.C.Cc1ncc(/C=N/c2ccc(C#N)cc2)c2c1OC(C)(C)OC2.Cc1ncc(C=O)c2c1OC(C)(C)OC2.Cc1ncc(CNc2ccc(C#N)cc2)c2c1OC(C)(C)OC2.I[V](I)I.N#Cc1ccc(N)cc1.[H]/N=C(\N)c1ccc(NCc2cnc(C)c(O)c2CO)cc1.[H]/N=C(\OCC)c1ccc(NCc2cnc(C)c(O)c2CO)cc1
InChIInChI=1S/C18H19N3O2.C18H17N3O2.C17H21N3O3.C15H18N4O2.C11H13NO3.C7H6N2.4CH4.3HI.V/c2*1-12-17-16(11-22-18(2,3)23-17)14(9-20-12)10-21-15-6-4-13(8-19)5-7-15;1-3-23-17(18)12-4-6-14(7-5-12)20-9-13-8-19-11(2)16(22)15(13)10-21;1-9-14(21)13(8-20)11(6-18-9)7-19-12-4-2-10(3-5-12)15(16)17;1-7-10-9(8(5-13)4-12-7)6-14-11(2,3)15-10;8-5-6-1-3-7(9)4-2-6;;;;;;;;/h4-7,9,21H,10-11H2,1-3H3;4-7,9-10H,11H2,1-3H3;4-8,18,20-22H,3,9-10H2,1-2H3;2-6,19-21H,7-8H2,1H3,(H3,16,17);4-5H,6H2,1-3H3;1-4H,9H2;4*1H4;3*1H;/q;;;;;;;;;;;;;+3/p-3/b;21-10+;18-17-;;;;;;;;;;;
InChIKeyFWDXQNVEDDEJNT-OZSWZVOTSA-K
XLogP19.41
TPSA446.61 Ų
H-Bond Donors11
H-Bond Acceptors27
Rotatable Bonds17
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002039.63
LogP ≤ 519.41
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-aminobenzonitrile;ethyl 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidate;4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidamide;methane;triiodovanadium;2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine-5-carbaldehyde;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzonitrile;ethyl 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidate;4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidamide;methane;triiodovanadium;2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine-5-carbaldehyde;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile?
The IUPAC name of 4-aminobenzonitrile;ethyl 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidate;4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidamide;methane;triiodovanadium;2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine-5-carbaldehyde;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile (CID 158160133) is 4-aminobenzonitrile;ethyl 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidate;4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidamide;methane;triiodovanadium;2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine-5-carbaldehyde;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile.
What is the SMILES notation for 4-aminobenzonitrile;ethyl 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidate;4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidamide;methane;triiodovanadium;2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine-5-carbaldehyde;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile?
The canonical SMILES for 4-aminobenzonitrile;ethyl 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidate;4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidamide;methane;triiodovanadium;2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine-5-carbaldehyde;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile is C.C.C.C.Cc1ncc(/C=N/c2ccc(C#N)cc2)c2c1OC(C)(C)OC2.Cc1ncc(C=O)c2c1OC(C)(C)OC2.Cc1ncc(CNc2ccc(C#N)cc2)c2c1OC(C)(C)OC2.I[V](I)I.N#Cc1ccc(N)cc1.[H]/N=C(\N)c1ccc(NCc2cnc(C)c(O)c2CO)cc1.[H]/N=C(\OCC)c1ccc(NCc2cnc(C)c(O)c2CO)cc1.
What is the InChIKey of 4-aminobenzonitrile;ethyl 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidate;4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidamide;methane;triiodovanadium;2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine-5-carbaldehyde;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile?
The InChIKey is FWDXQNVEDDEJNT-OZSWZVOTSA-K. The full InChI is InChI=1S/C18H19N3O2.C18H17N3O2.C17H21N3O3.C15H18N4O2.C11H13NO3.C7H6N2.4CH4.3HI.V/c2*1-12-17-16(11-22-18(2,3)23-17)14(9-20-12)10-21-15-6-4-13(8-19)5-7-15;1-3-23-17(18)12-4-6-14(7-5-12)20-9-13-8-19-11(2)16(22)15(13)10-21;1-9-14(21)13(8-20)11(6-18-9)7-19-12-4-2-10(3-5-12)15(16)17;1-7-10-9(8(5-13)4-12-7)6-14-11(2,3)15-10;8-5-6-1-3-7(9)4-2-6;;;;;;;;/h4-7,9,21H,10-11H2,1-3H3;4-7,9-10H,11H2,1-3H3;4-8,18,20-22H,3,9-10H2,1-2H3;2-6,19-21H,7-8H2,1H3,(H3,16,17);4-5H,6H2,1-3H3;1-4H,9H2;4*1H4;3*1H;/q;;;;;;;;;;;;;+3/p-3/b;21-10+;18-17-;;;;;;;;;;;.
What are the key properties of 4-aminobenzonitrile;ethyl 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidate;4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidamide;methane;triiodovanadium;2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine-5-carbaldehyde;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile?
4-aminobenzonitrile;ethyl 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidate;4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidamide;methane;triiodovanadium;2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine-5-carbaldehyde;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile has a molecular weight of 2039.63 g/mol, XLogP of 19.41, 17 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzonitrile;ethyl 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidate;4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidamide;methane;triiodovanadium;2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine-5-carbaldehyde;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile is sourced from PubChem (CID 158160133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).