[(1S,6S,11R)-11-tricyclo[4.4.2.01,6]dodec-3-enyl] 4-nitrobenzoate

C19H21NO4 — CID 100895315

IUPAC[(1S,6S,11R)-11-tricyclo[4.4.2.01,6]dodec-3-enyl] 4-nitrobenzoate
SMILESO=C(O[C@@H]1C[C@]23CC=CC[C@]12CCCC3)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21NO4/c21-17(14-5-7-15(8-6-14)20(22)23)24-16-13-18-9-1-3-11-19(16,18)12-4-2-10-18/h1,3,5-8,16H,2,4,9-13H2/t16-,18-,19+/m1/s1
InChIKeyGHVXUURYWQXWHI-QRQLOZEOSA-N
MW327.38 g/mol
LogP4.42
Rot. Bonds3

About [(1S,6S,11R)-11-tricyclo[4.4.2.01,6]dodec-3-enyl] 4-nitrobenzoate

[(1S,6S,11R)-11-tricyclo[4.4.2.01,6]dodec-3-enyl] 4-nitrobenzoate (PubChem CID 100895315) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is [(1S,6S,11R)-11-tricyclo[4.4.2.01,6]dodec-3-enyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1S,6S,11R)-11-tricyclo[4.4.2.01,6]dodec-3-enyl] 4-nitrobenzoate
PubChem CID100895315
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name[(1S,6S,11R)-11-tricyclo[4.4.2.01,6]dodec-3-enyl] 4-nitrobenzoate
SMILESO=C(O[C@@H]1C[C@]23CC=CC[C@]12CCCC3)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21NO4/c21-17(14-5-7-15(8-6-14)20(22)23)24-16-13-18-9-1-3-11-19(16,18)12-4-2-10-18/h1,3,5-8,16H,2,4,9-13H2/t16-,18-,19+/m1/s1
InChIKeyGHVXUURYWQXWHI-QRQLOZEOSA-N
XLogP4.42
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R,6R,8S,10R,13R)-9-oxatetracyclo[6.3.2.01,6.06,10]tridecan-13-yl] 4-nitrobenzoate
CID 98555221
(4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate
CID 15183755
[(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate
CID 98541790
[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
CID 139053549
[(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate
CID 101087693
(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635
[(1S,2R,5S)-9-oxo-2-bicyclo[3.3.1]nonanyl] 4-nitrobenzoate
CID 98513144
[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate
CID 100893372
(2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate
CID 135072064
[(3R)-2-oxooxan-3-yl] 4-nitrobenzoate
CID 124653709
[(1R,5S,8R)-2,9-dioxabicyclo[3.3.1]nonan-8-yl] 4-nitrobenzoate
CID 100921649
[(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
CID 40805842

Frequently Asked Questions

What is the IUPAC name of [(1S,6S,11R)-11-tricyclo[4.4.2.01,6]dodec-3-enyl] 4-nitrobenzoate?
The IUPAC name of [(1S,6S,11R)-11-tricyclo[4.4.2.01,6]dodec-3-enyl] 4-nitrobenzoate (CID 100895315) is [(1S,6S,11R)-11-tricyclo[4.4.2.01,6]dodec-3-enyl] 4-nitrobenzoate.
What is the SMILES notation for [(1S,6S,11R)-11-tricyclo[4.4.2.01,6]dodec-3-enyl] 4-nitrobenzoate?
The canonical SMILES for [(1S,6S,11R)-11-tricyclo[4.4.2.01,6]dodec-3-enyl] 4-nitrobenzoate is O=C(O[C@@H]1C[C@]23CC=CC[C@]12CCCC3)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1S,6S,11R)-11-tricyclo[4.4.2.01,6]dodec-3-enyl] 4-nitrobenzoate?
The InChIKey is GHVXUURYWQXWHI-QRQLOZEOSA-N. The full InChI is InChI=1S/C19H21NO4/c21-17(14-5-7-15(8-6-14)20(22)23)24-16-13-18-9-1-3-11-19(16,18)12-4-2-10-18/h1,3,5-8,16H,2,4,9-13H2/t16-,18-,19+/m1/s1.
What are the key properties of [(1S,6S,11R)-11-tricyclo[4.4.2.01,6]dodec-3-enyl] 4-nitrobenzoate?
[(1S,6S,11R)-11-tricyclo[4.4.2.01,6]dodec-3-enyl] 4-nitrobenzoate has a molecular weight of 327.38 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,11R)-11-tricyclo[4.4.2.01,6]dodec-3-enyl] 4-nitrobenzoate is sourced from PubChem (CID 100895315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).