[(1S,6S)-6-hydroxycyclohex-3-en-1-yl] nitrate

C6H9NO4 — CID 45268767

IUPAC[(1S,6S)-6-hydroxycyclohex-3-en-1-yl] nitrate
SMILESO=[N+]([O-])O[C@H]1CC=CC[C@@H]1O
InChIInChI=1S/C6H9NO4/c8-5-3-1-2-4-6(5)11-7(9)10/h1-2,5-6,8H,3-4H2/t5-,6-/m0/s1
InChIKeyVRAVUGJUPWWAIA-WDSKDSINSA-N
MW159.14 g/mol
LogP0.27
Rot. Bonds2

About [(1S,6S)-6-hydroxycyclohex-3-en-1-yl] nitrate

[(1S,6S)-6-hydroxycyclohex-3-en-1-yl] nitrate (PubChem CID 45268767) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is [(1S,6S)-6-hydroxycyclohex-3-en-1-yl] nitrate.

Molecular Properties

Compound Name[(1S,6S)-6-hydroxycyclohex-3-en-1-yl] nitrate
PubChem CID45268767
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name[(1S,6S)-6-hydroxycyclohex-3-en-1-yl] nitrate
SMILESO=[N+]([O-])O[C@H]1CC=CC[C@@H]1O
InChIInChI=1S/C6H9NO4/c8-5-3-1-2-4-6(5)11-7(9)10/h1-2,5-6,8H,3-4H2/t5-,6-/m0/s1
InChIKeyVRAVUGJUPWWAIA-WDSKDSINSA-N
XLogP0.27
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 50.27
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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Related Compounds

(1R,2R)-cyclohex-4-ene-1,2-diol
CID 11274988
trans-(1S(R),8S(R),Z)-8-Hydroxycyclooct-4-enyl nitrate
CID 45266944
Cyclohex-4-ene-1,2-diol
CID 349713
cis-Cyclohex-4-ene-1,2-diol
CID 5325871
(1S,2S)-cyclohex-4-ene-1,2-diol
CID 11018833
Nitric acid--cyclohex-2-en-1-ol (1/1)
CID 71441761
[(1R,4Z,8R)-8-hydroxycyclooct-4-en-1-yl] nitrate
CID 177541183

Frequently Asked Questions

What is the IUPAC name of [(1S,6S)-6-hydroxycyclohex-3-en-1-yl] nitrate?
The IUPAC name of [(1S,6S)-6-hydroxycyclohex-3-en-1-yl] nitrate (CID 45268767) is [(1S,6S)-6-hydroxycyclohex-3-en-1-yl] nitrate.
What is the SMILES notation for [(1S,6S)-6-hydroxycyclohex-3-en-1-yl] nitrate?
The canonical SMILES for [(1S,6S)-6-hydroxycyclohex-3-en-1-yl] nitrate is O=[N+]([O-])O[C@H]1CC=CC[C@@H]1O.
What is the InChIKey of [(1S,6S)-6-hydroxycyclohex-3-en-1-yl] nitrate?
The InChIKey is VRAVUGJUPWWAIA-WDSKDSINSA-N. The full InChI is InChI=1S/C6H9NO4/c8-5-3-1-2-4-6(5)11-7(9)10/h1-2,5-6,8H,3-4H2/t5-,6-/m0/s1.
What are the key properties of [(1S,6S)-6-hydroxycyclohex-3-en-1-yl] nitrate?
[(1S,6S)-6-hydroxycyclohex-3-en-1-yl] nitrate has a molecular weight of 159.14 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S)-6-hydroxycyclohex-3-en-1-yl] nitrate is sourced from PubChem (CID 45268767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).