2-ethyl-6-nitro-2,3-dihydroinden-1-one

C11H11NO3 — CID 154553846

IUPAC2-ethyl-6-nitro-2,3-dihydroinden-1-one
SMILESCCC1Cc2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C11H11NO3/c1-2-7-5-8-3-4-9(12(14)15)6-10(8)11(7)13/h3-4,6-7H,2,5H2,1H3
InChIKeyOOHFFRMWQAVWHN-UHFFFAOYSA-N
MW205.21 g/mol
LogP2.36
Rot. Bonds2

About 2-ethyl-6-nitro-2,3-dihydroinden-1-one

2-ethyl-6-nitro-2,3-dihydroinden-1-one (PubChem CID 154553846) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-ethyl-6-nitro-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-ethyl-6-nitro-2,3-dihydroinden-1-one
PubChem CID154553846
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-ethyl-6-nitro-2,3-dihydroinden-1-one
SMILESCCC1Cc2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C11H11NO3/c1-2-7-5-8-3-4-9(12(14)15)6-10(8)11(7)13/h3-4,6-7H,2,5H2,1H3
InChIKeyOOHFFRMWQAVWHN-UHFFFAOYSA-N
XLogP2.36
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-ethyl-6-nitro-2,3-dihydroinden-1-one?
The IUPAC name of 2-ethyl-6-nitro-2,3-dihydroinden-1-one (CID 154553846) is 2-ethyl-6-nitro-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-ethyl-6-nitro-2,3-dihydroinden-1-one?
The canonical SMILES for 2-ethyl-6-nitro-2,3-dihydroinden-1-one is CCC1Cc2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of 2-ethyl-6-nitro-2,3-dihydroinden-1-one?
The InChIKey is OOHFFRMWQAVWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-2-7-5-8-3-4-9(12(14)15)6-10(8)11(7)13/h3-4,6-7H,2,5H2,1H3.
What are the key properties of 2-ethyl-6-nitro-2,3-dihydroinden-1-one?
2-ethyl-6-nitro-2,3-dihydroinden-1-one has a molecular weight of 205.21 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-nitro-2,3-dihydroinden-1-one is sourced from PubChem (CID 154553846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).