[(1S,4Z,8S)-8-hydroxycyclooct-4-en-1-yl] nitrate

C8H13NO4 — CID 45266944

IUPAC[(1S,4Z,8S)-8-hydroxycyclooct-4-en-1-yl] nitrate
SMILESO=[N+]([O-])O[C@H]1CC/C=C\CC[C@@H]1O
InChIInChI=1S/C8H13NO4/c10-7-5-3-1-2-4-6-8(7)13-9(11)12/h1-2,7-8,10H,3-6H2/b2-1-/t7-,8-/m0/s1
InChIKeyREBYIDFAUZAPBV-BNPBDYDZSA-N
MW187.19 g/mol
LogP1.05
Rot. Bonds2

About [(1S,4Z,8S)-8-hydroxycyclooct-4-en-1-yl] nitrate

[(1S,4Z,8S)-8-hydroxycyclooct-4-en-1-yl] nitrate (PubChem CID 45266944) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is [(1S,4Z,8S)-8-hydroxycyclooct-4-en-1-yl] nitrate.

Molecular Properties

Compound Name[(1S,4Z,8S)-8-hydroxycyclooct-4-en-1-yl] nitrate
PubChem CID45266944
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name[(1S,4Z,8S)-8-hydroxycyclooct-4-en-1-yl] nitrate
SMILESO=[N+]([O-])O[C@H]1CC/C=C\CC[C@@H]1O
InChIInChI=1S/C8H13NO4/c10-7-5-3-1-2-4-6-8(7)13-9(11)12/h1-2,7-8,10H,3-6H2/b2-1-/t7-,8-/m0/s1
InChIKeyREBYIDFAUZAPBV-BNPBDYDZSA-N
XLogP1.05
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.05
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [(1S,4Z,8S)-8-hydroxycyclooct-4-en-1-yl] nitrate?
The IUPAC name of [(1S,4Z,8S)-8-hydroxycyclooct-4-en-1-yl] nitrate (CID 45266944) is [(1S,4Z,8S)-8-hydroxycyclooct-4-en-1-yl] nitrate.
What is the SMILES notation for [(1S,4Z,8S)-8-hydroxycyclooct-4-en-1-yl] nitrate?
The canonical SMILES for [(1S,4Z,8S)-8-hydroxycyclooct-4-en-1-yl] nitrate is O=[N+]([O-])O[C@H]1CC/C=C\CC[C@@H]1O.
What is the InChIKey of [(1S,4Z,8S)-8-hydroxycyclooct-4-en-1-yl] nitrate?
The InChIKey is REBYIDFAUZAPBV-BNPBDYDZSA-N. The full InChI is InChI=1S/C8H13NO4/c10-7-5-3-1-2-4-6-8(7)13-9(11)12/h1-2,7-8,10H,3-6H2/b2-1-/t7-,8-/m0/s1.
What are the key properties of [(1S,4Z,8S)-8-hydroxycyclooct-4-en-1-yl] nitrate?
[(1S,4Z,8S)-8-hydroxycyclooct-4-en-1-yl] nitrate has a molecular weight of 187.19 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4Z,8S)-8-hydroxycyclooct-4-en-1-yl] nitrate is sourced from PubChem (CID 45266944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).