3a-ethyl-6a-nitro-1,3,4,6-tetrahydropentalene-2,5-dione

C10H13NO4 — CID 150066036

IUPAC3a-ethyl-6a-nitro-1,3,4,6-tetrahydropentalene-2,5-dione
SMILESCCC12CC(=O)CC1([N+](=O)[O-])CC(=O)C2
InChIInChI=1S/C10H13NO4/c1-2-9-3-7(12)5-10(9,11(14)15)6-8(13)4-9/h2-6H2,1H3
InChIKeyDOHKMOQNQIRSDX-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.12
Rot. Bonds2

About 3a-ethyl-6a-nitro-1,3,4,6-tetrahydropentalene-2,5-dione

3a-ethyl-6a-nitro-1,3,4,6-tetrahydropentalene-2,5-dione (PubChem CID 150066036) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3a-ethyl-6a-nitro-1,3,4,6-tetrahydropentalene-2,5-dione.

Molecular Properties

Compound Name3a-ethyl-6a-nitro-1,3,4,6-tetrahydropentalene-2,5-dione
PubChem CID150066036
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name3a-ethyl-6a-nitro-1,3,4,6-tetrahydropentalene-2,5-dione
SMILESCCC12CC(=O)CC1([N+](=O)[O-])CC(=O)C2
InChIInChI=1S/C10H13NO4/c1-2-9-3-7(12)5-10(9,11(14)15)6-8(13)4-9/h2-6H2,1H3
InChIKeyDOHKMOQNQIRSDX-UHFFFAOYSA-N
XLogP1.12
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.12
H-Bond Donors ≤ 50
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 3a-ethyl-6a-nitro-1,3,4,6-tetrahydropentalene-2,5-dione?
The IUPAC name of 3a-ethyl-6a-nitro-1,3,4,6-tetrahydropentalene-2,5-dione (CID 150066036) is 3a-ethyl-6a-nitro-1,3,4,6-tetrahydropentalene-2,5-dione.
What is the SMILES notation for 3a-ethyl-6a-nitro-1,3,4,6-tetrahydropentalene-2,5-dione?
The canonical SMILES for 3a-ethyl-6a-nitro-1,3,4,6-tetrahydropentalene-2,5-dione is CCC12CC(=O)CC1([N+](=O)[O-])CC(=O)C2.
What is the InChIKey of 3a-ethyl-6a-nitro-1,3,4,6-tetrahydropentalene-2,5-dione?
The InChIKey is DOHKMOQNQIRSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-2-9-3-7(12)5-10(9,11(14)15)6-8(13)4-9/h2-6H2,1H3.
What are the key properties of 3a-ethyl-6a-nitro-1,3,4,6-tetrahydropentalene-2,5-dione?
3a-ethyl-6a-nitro-1,3,4,6-tetrahydropentalene-2,5-dione has a molecular weight of 211.22 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-ethyl-6a-nitro-1,3,4,6-tetrahydropentalene-2,5-dione is sourced from PubChem (CID 150066036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).