bicyclo[2.2.1]heptane-2-carbonitrile;(3-isocyano-1-adamantyl) 2,2-dimethylbutanoate;(2-isocyanocyclohexyl) 2,2-dimethylbutanoate;[2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate;[1-(isocyanomethyl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate

C77H121N5O10 — CID 159134664

About bicyclo[2.2.1]heptane-2-carbonitrile;(3-isocyano-1-adamantyl) 2,2-dimethylbutanoate;(2-isocyanocyclohexyl) 2,2-dimethylbutanoate;[2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate;[1-(isocyanomethyl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate

bicyclo[2.2.1]heptane-2-carbonitrile;(3-isocyano-1-adamantyl) 2,2-dimethylbutanoate;(2-isocyanocyclohexyl) 2,2-dimethylbutanoate;[2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate;[1-(isocyanomethyl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate (PubChem CID 159134664) has the molecular formula C77H121N5O10 and a molecular weight of 1276.84 g/mol. Its IUPAC name is bicyclo[2.2.1]heptane-2-carbonitrile;(3-isocyano-1-adamantyl) 2,2-dimethylbutanoate;(2-isocyanocyclohexyl) 2,2-dimethylbutanoate;[2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate;[1-(isocyanomethyl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: bicyclo[2.2.1]heptane-2-carbonitrile;(3-isocyano-1-adamantyl) 2,2-dimethylbutanoate;(2-isocyanocyclohexyl) 2,2-dimethylbutanoate;[2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate;[1-(isocyanomethyl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
• PubChem CID: 159134664
• Molecular Formula: C77H121N5O10
• Molecular Weight: 1276.84 g/mol
• Exact Mass: 1275.91
• IUPAC Name: bicyclo[2.2.1]heptane-2-carbonitrile;(3-isocyano-1-adamantyl) 2,2-dimethylbutanoate;(2-isocyanocyclohexyl) 2,2-dimethylbutanoate;[2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate;[1-(isocyanomethyl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC.N#CC1CC2CCC1C2.[C-]#[N+]C12CC3CC(C1)CC(OC(=O)C(C)(C)CC)(C3)C2.[C-]#[N+]C1CCCCC1OC(=O)C(C)(C)CC.[C-]#[N+]CC1(OC(=O)C(C)(C)CC)C2CC3CC(C2)CC1C3.[C-]#[N+]CC1(OC(=O)C(C)(C)CC)CCCCC1
• InChI: InChI=1S/C18H27NO2.C17H25NO2.C14H23NO2.C13H21NO2.C8H11N.C7H14O2/c1-5-17(2,3)16(20)21-18(11-19-4)14-7-12-6-13(9-14)10-15(18)8-12;1-5-15(2,3)14(19)20-17-9-12-6-13(10-17)8-16(7-12,11-17)18-4;1-5-13(2,3)12(16)17-14(11-15-4)9-7-6-8-10-14;1-5-13(2,3)12(15)16-11-9-7-6-8-10(11)14-4;9-5-8-4-6-1-2-7(8)3-6;1-5-7(2,3)6(8)9-4/h12-15H,5-11H2,1-3H3;12-13H,5-11H2,1-3H3;5-11H2,1-3H3;10-11H,5-9H2,1-3H3;6-8H,1-4H2;5H2,1-4H3
• InChIKey: KHIHLKQAPNUZHB-UHFFFAOYSA-N
• XLogP: 18.38
• TPSA: 172.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1276.84
LogP ≤ 5	18.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]heptane-2-carbonitrile;(3-isocyano-1-adamantyl) 2,2-dimethylbutanoate;(2-isocyanocyclohexyl) 2,2-dimethylbutanoate;[2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate;[1-(isocyanomethyl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate?

The IUPAC name of bicyclo[2.2.1]heptane-2-carbonitrile;(3-isocyano-1-adamantyl) 2,2-dimethylbutanoate;(2-isocyanocyclohexyl) 2,2-dimethylbutanoate;[2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate;[1-(isocyanomethyl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate (CID 159134664) is bicyclo[2.2.1]heptane-2-carbonitrile;(3-isocyano-1-adamantyl) 2,2-dimethylbutanoate;(2-isocyanocyclohexyl) 2,2-dimethylbutanoate;[2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate;[1-(isocyanomethyl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate.

What is the SMILES notation for bicyclo[2.2.1]heptane-2-carbonitrile;(3-isocyano-1-adamantyl) 2,2-dimethylbutanoate;(2-isocyanocyclohexyl) 2,2-dimethylbutanoate;[2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate;[1-(isocyanomethyl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate?

The canonical SMILES for bicyclo[2.2.1]heptane-2-carbonitrile;(3-isocyano-1-adamantyl) 2,2-dimethylbutanoate;(2-isocyanocyclohexyl) 2,2-dimethylbutanoate;[2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate;[1-(isocyanomethyl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC.N#CC1CC2CCC1C2.[C-]#[N+]C12CC3CC(C1)CC(OC(=O)C(C)(C)CC)(C3)C2.[C-]#[N+]C1CCCCC1OC(=O)C(C)(C)CC.[C-]#[N+]CC1(OC(=O)C(C)(C)CC)C2CC3CC(C2)CC1C3.[C-]#[N+]CC1(OC(=O)C(C)(C)CC)CCCCC1.

What is the InChIKey of bicyclo[2.2.1]heptane-2-carbonitrile;(3-isocyano-1-adamantyl) 2,2-dimethylbutanoate;(2-isocyanocyclohexyl) 2,2-dimethylbutanoate;[2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate;[1-(isocyanomethyl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate?

The InChIKey is KHIHLKQAPNUZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2.C17H25NO2.C14H23NO2.C13H21NO2.C8H11N.C7H14O2/c1-5-17(2,3)16(20)21-18(11-19-4)14-7-12-6-13(9-14)10-15(18)8-12;1-5-15(2,3)14(19)20-17-9-12-6-13(10-17)8-16(7-12,11-17)18-4;1-5-13(2,3)12(16)17-14(11-15-4)9-7-6-8-10-14;1-5-13(2,3)12(15)16-11-9-7-6-8-10(11)14-4;9-5-8-4-6-1-2-7(8)3-6;1-5-7(2,3)6(8)9-4/h12-15H,5-11H2,1-3H3;12-13H,5-11H2,1-3H3;5-11H2,1-3H3;10-11H,5-9H2,1-3H3;6-8H,1-4H2;5H2,1-4H3.

What are the key properties of bicyclo[2.2.1]heptane-2-carbonitrile;(3-isocyano-1-adamantyl) 2,2-dimethylbutanoate;(2-isocyanocyclohexyl) 2,2-dimethylbutanoate;[2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate;[1-(isocyanomethyl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate?

bicyclo[2.2.1]heptane-2-carbonitrile;(3-isocyano-1-adamantyl) 2,2-dimethylbutanoate;(2-isocyanocyclohexyl) 2,2-dimethylbutanoate;[2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate;[1-(isocyanomethyl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate has a molecular weight of 1276.84 g/mol, XLogP of 18.38, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bicyclo[2.2.1]heptane-2-carbonitrile;(3-isocyano-1-adamantyl) 2,2-dimethylbutanoate;(2-isocyanocyclohexyl) 2,2-dimethylbutanoate;[2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate;[1-(isocyanomethyl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 159134664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).