[(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] N-(4-phenyldiazenylphenyl)carbamate

C28H33N3O2 — CID 5462751

IUPAC[(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] N-(4-phenyldiazenylphenyl)carbamate
SMILESC/C(=C\CCC1(C)C2CC3C(C2)C31C)COC(=O)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C28H33N3O2/c1-19(8-7-15-27(2)20-16-24-25(17-20)28(24,27)3)18-33-26(32)29-21-11-13-23(14-12-21)31-30-22-9-5-4-6-10-22/h4-6,8-14,20,24-25H,7,15-18H2,1-3H3,(H,29,32)/b19-8+,31-30+
InChIKeyYZHGYPCCSDHJCK-OSSRRNDQSA-N
MW443.59 g/mol
LogP8.06
Rot. Bonds8

About [(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] N-(4-phenyldiazenylphenyl)carbamate

[(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] N-(4-phenyldiazenylphenyl)carbamate (PubChem CID 5462751) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is [(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] N-(4-phenyldiazenylphenyl)carbamate.

Molecular Properties

Compound Name[(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] N-(4-phenyldiazenylphenyl)carbamate
PubChem CID5462751
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name[(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] N-(4-phenyldiazenylphenyl)carbamate
SMILESC/C(=C\CCC1(C)C2CC3C(C2)C31C)COC(=O)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C28H33N3O2/c1-19(8-7-15-27(2)20-16-24-25(17-20)28(24,27)3)18-33-26(32)29-21-11-13-23(14-12-21)31-30-22-9-5-4-6-10-22/h4-6,8-14,20,24-25H,7,15-18H2,1-3H3,(H,29,32)/b19-8+,31-30+
InChIKeyYZHGYPCCSDHJCK-OSSRRNDQSA-N
XLogP8.06
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] N-(4-phenyldiazenylphenyl)carbamate?
The IUPAC name of [(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] N-(4-phenyldiazenylphenyl)carbamate (CID 5462751) is [(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] N-(4-phenyldiazenylphenyl)carbamate.
What is the SMILES notation for [(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] N-(4-phenyldiazenylphenyl)carbamate?
The canonical SMILES for [(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] N-(4-phenyldiazenylphenyl)carbamate is C/C(=C\CCC1(C)C2CC3C(C2)C31C)COC(=O)Nc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of [(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] N-(4-phenyldiazenylphenyl)carbamate?
The InChIKey is YZHGYPCCSDHJCK-OSSRRNDQSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-19(8-7-15-27(2)20-16-24-25(17-20)28(24,27)3)18-33-26(32)29-21-11-13-23(14-12-21)31-30-22-9-5-4-6-10-22/h4-6,8-14,20,24-25H,7,15-18H2,1-3H3,(H,29,32)/b19-8+,31-30+.
What are the key properties of [(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] N-(4-phenyldiazenylphenyl)carbamate?
[(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] N-(4-phenyldiazenylphenyl)carbamate has a molecular weight of 443.59 g/mol, XLogP of 8.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] N-(4-phenyldiazenylphenyl)carbamate is sourced from PubChem (CID 5462751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).