(3S,3aR,6aS)-3-hydroxy-3-methyl-3a-nitro-4,5,6,6a-tetrahydro-1H-pentalen-2-one

C9H13NO4 — CID 15274624

IUPAC(3S,3aR,6aS)-3-hydroxy-3-methyl-3a-nitro-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESC[C@@]1(O)C(=O)C[C@@H]2CCC[C@@]21[N+](=O)[O-]
InChIInChI=1S/C9H13NO4/c1-8(12)7(11)5-6-3-2-4-9(6,8)10(13)14/h6,12H,2-5H2,1H3/t6-,8+,9+/m0/s1
InChIKeyFIHOBAKAGACRDC-NBEYISGCSA-N
MW199.21 g/mol
LogP0.53
Rot. Bonds1

About (3S,3aR,6aS)-3-hydroxy-3-methyl-3a-nitro-4,5,6,6a-tetrahydro-1H-pentalen-2-one

(3S,3aR,6aS)-3-hydroxy-3-methyl-3a-nitro-4,5,6,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 15274624) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (3S,3aR,6aS)-3-hydroxy-3-methyl-3a-nitro-4,5,6,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3S,3aR,6aS)-3-hydroxy-3-methyl-3a-nitro-4,5,6,6a-tetrahydro-1H-pentalen-2-one
PubChem CID15274624
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(3S,3aR,6aS)-3-hydroxy-3-methyl-3a-nitro-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESC[C@@]1(O)C(=O)C[C@@H]2CCC[C@@]21[N+](=O)[O-]
InChIInChI=1S/C9H13NO4/c1-8(12)7(11)5-6-3-2-4-9(6,8)10(13)14/h6,12H,2-5H2,1H3/t6-,8+,9+/m0/s1
InChIKeyFIHOBAKAGACRDC-NBEYISGCSA-N
XLogP0.53
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.53
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 (3S,3aR,6aS)-3-hydroxy-3-methyl-3a-nitro-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (3S,3aR,6aS)-3-hydroxy-3-methyl-3a-nitro-4,5,6,6a-tetrahydro-1H-pentalen-2-one (CID 15274624) is (3S,3aR,6aS)-3-hydroxy-3-methyl-3a-nitro-4,5,6,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (3S,3aR,6aS)-3-hydroxy-3-methyl-3a-nitro-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (3S,3aR,6aS)-3-hydroxy-3-methyl-3a-nitro-4,5,6,6a-tetrahydro-1H-pentalen-2-one is C[C@@]1(O)C(=O)C[C@@H]2CCC[C@@]21[N+](=O)[O-].
What is the InChIKey of (3S,3aR,6aS)-3-hydroxy-3-methyl-3a-nitro-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is FIHOBAKAGACRDC-NBEYISGCSA-N. The full InChI is InChI=1S/C9H13NO4/c1-8(12)7(11)5-6-3-2-4-9(6,8)10(13)14/h6,12H,2-5H2,1H3/t6-,8+,9+/m0/s1.
What are the key properties of (3S,3aR,6aS)-3-hydroxy-3-methyl-3a-nitro-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
(3S,3aR,6aS)-3-hydroxy-3-methyl-3a-nitro-4,5,6,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 199.21 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aS)-3-hydroxy-3-methyl-3a-nitro-4,5,6,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 15274624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).