2-bromoacetonitrile;2-(12-bromo-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)acetonitrile;4-bromopyridin-2-amine;12-bromo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one;1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;2-ethynylpyridine;2-[2-oxo-12-(2-pyridin-2-ylethynyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl]acetonitrile

C70H67Br4N17O8 — CID 161350109

About 2-bromoacetonitrile;2-(12-bromo-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)acetonitrile;4-bromopyridin-2-amine;12-bromo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one;1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;2-ethynylpyridine;2-[2-oxo-12-(2-pyridin-2-ylethynyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl]acetonitrile

2-bromoacetonitrile;2-(12-bromo-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)acetonitrile;4-bromopyridin-2-amine;12-bromo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one;1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;2-ethynylpyridine;2-[2-oxo-12-(2-pyridin-2-ylethynyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl]acetonitrile (PubChem CID 161350109) has the molecular formula C70H67Br4N17O8 and a molecular weight of 1594.03 g/mol. Its IUPAC name is 2-bromoacetonitrile;2-(12-bromo-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)acetonitrile;4-bromopyridin-2-amine;12-bromo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one;1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;2-ethynylpyridine;2-[2-oxo-12-(2-pyridin-2-ylethynyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-bromoacetonitrile;2-(12-bromo-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)acetonitrile;4-bromopyridin-2-amine;12-bromo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one;1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;2-ethynylpyridine;2-[2-oxo-12-(2-pyridin-2-ylethynyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl]acetonitrile
• PubChem CID: 161350109
• Molecular Formula: C70H67Br4N17O8
• Molecular Weight: 1594.03 g/mol
• Exact Mass: 1589.21
• IUPAC Name: 2-bromoacetonitrile;2-(12-bromo-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)acetonitrile;4-bromopyridin-2-amine;12-bromo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one;1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;2-ethynylpyridine;2-[2-oxo-12-(2-pyridin-2-ylethynyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl]acetonitrile
• SMILES: C#Cc1ccccn1.COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1=O.N#CCBr.N#CCN1CCc2nc3cc(Br)ccn3c(=O)c2C1.N#CCN1CCc2nc3cc(C#Cc4ccccn4)ccn3c(=O)c2C1.Nc1cc(Br)ccn1.O=c1c2c(nc3cc(Br)ccn13)CCNC2
• InChI: InChI=1S/C20H15N5O.C13H11BrN4O.C12H19NO5.C11H10BrN3O.C7H5N.C5H5BrN2.C2H2BrN/c21-8-12-24-10-7-18-17(14-24)20(26)25-11-6-15(13-19(25)23-18)4-5-16-3-1-2-9-22-16;14-9-1-5-18-12(7-9)16-11-2-4-17(6-3-15)8-10(11)13(18)19;1-12(2,3)18-11(16)13-6-5-9(14)8(7-13)10(15)17-4;12-7-2-4-15-10(5-7)14-9-1-3-13-6-8(9)11(15)16;1-2-7-5-3-4-6-8-7;6-4-1-2-8-5(7)3-4;3-1-2-4/h1-3,6,9,11,13H,7,10,12,14H2;1,5,7H,2,4,6,8H2;8H,5-7H2,1-4H3;2,4-5,13H,1,3,6H2;1,3-6H;1-3H,(H2,7,8);1H2
• InChIKey: VNUYZMKXFNQCRD-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 330.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 3
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1594.03
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromoacetonitrile;2-(12-bromo-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)acetonitrile;4-bromopyridin-2-amine;12-bromo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one;1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;2-ethynylpyridine;2-[2-oxo-12-(2-pyridin-2-ylethynyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl]acetonitrile?

The IUPAC name of 2-bromoacetonitrile;2-(12-bromo-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)acetonitrile;4-bromopyridin-2-amine;12-bromo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one;1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;2-ethynylpyridine;2-[2-oxo-12-(2-pyridin-2-ylethynyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl]acetonitrile (CID 161350109) is 2-bromoacetonitrile;2-(12-bromo-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)acetonitrile;4-bromopyridin-2-amine;12-bromo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one;1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;2-ethynylpyridine;2-[2-oxo-12-(2-pyridin-2-ylethynyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl]acetonitrile.

What is the SMILES notation for 2-bromoacetonitrile;2-(12-bromo-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)acetonitrile;4-bromopyridin-2-amine;12-bromo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one;1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;2-ethynylpyridine;2-[2-oxo-12-(2-pyridin-2-ylethynyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl]acetonitrile?

The canonical SMILES for 2-bromoacetonitrile;2-(12-bromo-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)acetonitrile;4-bromopyridin-2-amine;12-bromo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one;1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;2-ethynylpyridine;2-[2-oxo-12-(2-pyridin-2-ylethynyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl]acetonitrile is C#Cc1ccccn1.COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1=O.N#CCBr.N#CCN1CCc2nc3cc(Br)ccn3c(=O)c2C1.N#CCN1CCc2nc3cc(C#Cc4ccccn4)ccn3c(=O)c2C1.Nc1cc(Br)ccn1.O=c1c2c(nc3cc(Br)ccn13)CCNC2.

What is the InChIKey of 2-bromoacetonitrile;2-(12-bromo-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)acetonitrile;4-bromopyridin-2-amine;12-bromo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one;1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;2-ethynylpyridine;2-[2-oxo-12-(2-pyridin-2-ylethynyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl]acetonitrile?

The InChIKey is VNUYZMKXFNQCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O.C13H11BrN4O.C12H19NO5.C11H10BrN3O.C7H5N.C5H5BrN2.C2H2BrN/c21-8-12-24-10-7-18-17(14-24)20(26)25-11-6-15(13-19(25)23-18)4-5-16-3-1-2-9-22-16;14-9-1-5-18-12(7-9)16-11-2-4-17(6-3-15)8-10(11)13(18)19;1-12(2,3)18-11(16)13-6-5-9(14)8(7-13)10(15)17-4;12-7-2-4-15-10(5-7)14-9-1-3-13-6-8(9)11(15)16;1-2-7-5-3-4-6-8-7;6-4-1-2-8-5(7)3-4;3-1-2-4/h1-3,6,9,11,13H,7,10,12,14H2;1,5,7H,2,4,6,8H2;8H,5-7H2,1-4H3;2,4-5,13H,1,3,6H2;1,3-6H;1-3H,(H2,7,8);1H2.

What are the key properties of 2-bromoacetonitrile;2-(12-bromo-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)acetonitrile;4-bromopyridin-2-amine;12-bromo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one;1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;2-ethynylpyridine;2-[2-oxo-12-(2-pyridin-2-ylethynyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl]acetonitrile?

2-bromoacetonitrile;2-(12-bromo-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)acetonitrile;4-bromopyridin-2-amine;12-bromo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one;1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;2-ethynylpyridine;2-[2-oxo-12-(2-pyridin-2-ylethynyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl]acetonitrile has a molecular weight of 1594.03 g/mol, XLogP of 8.19, 3 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromoacetonitrile;2-(12-bromo-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)acetonitrile;4-bromopyridin-2-amine;12-bromo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one;1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;2-ethynylpyridine;2-[2-oxo-12-(2-pyridin-2-ylethynyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl]acetonitrile is sourced from PubChem (CID 161350109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).