(4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) nitrate

C8H13NO4 — CID 70432625

IUPAC(4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) nitrate
SMILESO=[N+]([O-])OC1CCC2C(O)CCC12
InChIInChI=1S/C8H13NO4/c10-7-3-1-6-5(7)2-4-8(6)13-9(11)12/h5-8,10H,1-4H2
InChIKeyYECCCELSXAMRSN-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.74
Rot. Bonds2

About (4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) nitrate

(4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) nitrate (PubChem CID 70432625) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) nitrate.

Molecular Properties

Compound Name(4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) nitrate
PubChem CID70432625
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) nitrate
SMILESO=[N+]([O-])OC1CCC2C(O)CCC12
InChIInChI=1S/C8H13NO4/c10-7-3-1-6-5(7)2-4-8(6)13-9(11)12/h5-8,10H,1-4H2
InChIKeyYECCCELSXAMRSN-UHFFFAOYSA-N
XLogP0.74
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 ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) nitrate?
The IUPAC name of (4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) nitrate (CID 70432625) is (4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) nitrate.
What is the SMILES notation for (4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) nitrate?
The canonical SMILES for (4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) nitrate is O=[N+]([O-])OC1CCC2C(O)CCC12.
What is the InChIKey of (4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) nitrate?
The InChIKey is YECCCELSXAMRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c10-7-3-1-6-5(7)2-4-8(6)13-9(11)12/h5-8,10H,1-4H2.
What are the key properties of (4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) nitrate?
(4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) nitrate has a molecular weight of 187.19 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) nitrate is sourced from PubChem (CID 70432625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).