cyclooct-2-yn-1-yl (4-nitrophenyl) carbonate

C15H15NO5 — CID 88919399

IUPACcyclooct-2-yn-1-yl (4-nitrophenyl) carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)OC1C#CCCCCC1
InChIInChI=1S/C15H15NO5/c17-15(20-13-6-4-2-1-3-5-7-13)21-14-10-8-12(9-11-14)16(18)19/h8-11,13H,1-4,6H2
InChIKeyZCQGZFVUFAFHSC-UHFFFAOYSA-N
MW289.29 g/mol
LogP3.45
Rot. Bonds3

About cyclooct-2-yn-1-yl (4-nitrophenyl) carbonate

cyclooct-2-yn-1-yl (4-nitrophenyl) carbonate (PubChem CID 88919399) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is cyclooct-2-yn-1-yl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Namecyclooct-2-yn-1-yl (4-nitrophenyl) carbonate
PubChem CID88919399
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Namecyclooct-2-yn-1-yl (4-nitrophenyl) carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)OC1C#CCCCCC1
InChIInChI=1S/C15H15NO5/c17-15(20-13-6-4-2-1-3-5-7-13)21-14-10-8-12(9-11-14)16(18)19/h8-11,13H,1-4,6H2
InChIKeyZCQGZFVUFAFHSC-UHFFFAOYSA-N
XLogP3.45
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R)-2-aminocyclopentyl] (4-nitrophenyl) carbonate
CID 163959997
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242
1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate
CID 173145428
9-bicyclo[6.1.0]non-4-ynylmethyl (4-nitrophenyl) carbonate;propane
CID 155748779
(3-methyloxetan-2-yl) (4-nitrophenyl) carbonate
CID 155676835
(4-cyclohexylphenyl) 4-nitrobenzoate
CID 806409
3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl (4-nitrophenyl) carbonate
CID 75586931
[4-(cyclohexyloxycarbonylamino)phenyl]methyl (4-nitrophenyl) carbonate
CID 172551586
(4-nitrophenyl) [(1S,2S)-2-(pyridin-2-yldisulfanyl)cycloheptyl] carbonate
CID 155484727
[(3aS,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate
CID 163335381
(4-nitrophenyl) 2-tricyclo[10.4.0.04,9]hexadeca-5,7,13,15-tetraenyl carbonate
CID 130304770
methyl (2S,4S,6S)-4-acetyloxy-6-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 166997833

Frequently Asked Questions

What is the IUPAC name of cyclooct-2-yn-1-yl (4-nitrophenyl) carbonate?
The IUPAC name of cyclooct-2-yn-1-yl (4-nitrophenyl) carbonate (CID 88919399) is cyclooct-2-yn-1-yl (4-nitrophenyl) carbonate.
What is the SMILES notation for cyclooct-2-yn-1-yl (4-nitrophenyl) carbonate?
The canonical SMILES for cyclooct-2-yn-1-yl (4-nitrophenyl) carbonate is O=C(Oc1ccc([N+](=O)[O-])cc1)OC1C#CCCCCC1.
What is the InChIKey of cyclooct-2-yn-1-yl (4-nitrophenyl) carbonate?
The InChIKey is ZCQGZFVUFAFHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c17-15(20-13-6-4-2-1-3-5-7-13)21-14-10-8-12(9-11-14)16(18)19/h8-11,13H,1-4,6H2.
What are the key properties of cyclooct-2-yn-1-yl (4-nitrophenyl) carbonate?
cyclooct-2-yn-1-yl (4-nitrophenyl) carbonate has a molecular weight of 289.29 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooct-2-yn-1-yl (4-nitrophenyl) carbonate is sourced from PubChem (CID 88919399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).