[(2R,3S,6S)-4-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] 4-nitrobenzoate

C17H14BrNO4 — CID 117070620

IUPAC[(2R,3S,6S)-4-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] 4-nitrobenzoate
SMILESO=C(O[C@@H]1C(Br)=C[C@H]2C3C=CC(C3)[C@@H]12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14BrNO4/c18-14-8-13-10-1-2-11(7-10)15(13)16(14)23-17(20)9-3-5-12(6-4-9)19(21)22/h1-6,8,10-11,13,15-16H,7H2/t10?,11?,13-,15+,16+/m0/s1
InChIKeyOCBPPFZOKAKNTC-MRCWIDPDSA-N
MW376.21 g/mol
LogP3.85
Rot. Bonds3

About [(2R,3S,6S)-4-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] 4-nitrobenzoate

[(2R,3S,6S)-4-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] 4-nitrobenzoate (PubChem CID 117070620) has the molecular formula C17H14BrNO4 and a molecular weight of 376.21 g/mol. Its IUPAC name is [(2R,3S,6S)-4-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R,3S,6S)-4-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] 4-nitrobenzoate
PubChem CID117070620
Molecular FormulaC17H14BrNO4
Molecular Weight376.21 g/mol
Exact Mass375.01
IUPAC Name[(2R,3S,6S)-4-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] 4-nitrobenzoate
SMILESO=C(O[C@@H]1C(Br)=C[C@H]2C3C=CC(C3)[C@@H]12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14BrNO4/c18-14-8-13-10-1-2-11(7-10)15(13)16(14)23-17(20)9-3-5-12(6-4-9)19(21)22/h1-6,8,10-11,13,15-16H,7H2/t10?,11?,13-,15+,16+/m0/s1
InChIKeyOCBPPFZOKAKNTC-MRCWIDPDSA-N
XLogP3.85
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 53.85
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,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
CID 139053549
[(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate
CID 98541790
(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
CID 11860372
[3-(4-bromo-5-methyltriazol-1-yl)cyclobutyl] 4-nitrobenzoate
CID 169267447
(4-nitrophenyl) 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 23306574
[(1S,2R,5S)-9-oxo-2-bicyclo[3.3.1]nonanyl] 4-nitrobenzoate
CID 98513144
(2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate
CID 135072064
[(3R)-2-oxooxan-3-yl] 4-nitrobenzoate
CID 124653709
(3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate
CID 58557205
[2-(aminomethyl)-4-fluoro-6-hydroxyoxan-3-yl] 4-nitrobenzoate
CID 142537483

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-4-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] 4-nitrobenzoate?
The IUPAC name of [(2R,3S,6S)-4-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] 4-nitrobenzoate (CID 117070620) is [(2R,3S,6S)-4-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] 4-nitrobenzoate.
What is the SMILES notation for [(2R,3S,6S)-4-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] 4-nitrobenzoate?
The canonical SMILES for [(2R,3S,6S)-4-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] 4-nitrobenzoate is O=C(O[C@@H]1C(Br)=C[C@H]2C3C=CC(C3)[C@@H]12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R,3S,6S)-4-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] 4-nitrobenzoate?
The InChIKey is OCBPPFZOKAKNTC-MRCWIDPDSA-N. The full InChI is InChI=1S/C17H14BrNO4/c18-14-8-13-10-1-2-11(7-10)15(13)16(14)23-17(20)9-3-5-12(6-4-9)19(21)22/h1-6,8,10-11,13,15-16H,7H2/t10?,11?,13-,15+,16+/m0/s1.
What are the key properties of [(2R,3S,6S)-4-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] 4-nitrobenzoate?
[(2R,3S,6S)-4-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] 4-nitrobenzoate has a molecular weight of 376.21 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-4-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] 4-nitrobenzoate is sourced from PubChem (CID 117070620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).