2-(1-hydroxyethyl)-5-nitro-2,3-dihydroinden-1-one

C11H11NO4 — CID 90078950

IUPAC2-(1-hydroxyethyl)-5-nitro-2,3-dihydroinden-1-one
SMILESCC(O)C1Cc2cc([N+](=O)[O-])ccc2C1=O
InChIInChI=1S/C11H11NO4/c1-6(13)10-5-7-4-8(12(15)16)2-3-9(7)11(10)14/h2-4,6,10,13H,5H2,1H3
InChIKeyIHMLAPORHUIGBE-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.33
Rot. Bonds2

About 2-(1-hydroxyethyl)-5-nitro-2,3-dihydroinden-1-one

2-(1-hydroxyethyl)-5-nitro-2,3-dihydroinden-1-one (PubChem CID 90078950) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)-5-nitro-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-(1-hydroxyethyl)-5-nitro-2,3-dihydroinden-1-one
PubChem CID90078950
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name2-(1-hydroxyethyl)-5-nitro-2,3-dihydroinden-1-one
SMILESCC(O)C1Cc2cc([N+](=O)[O-])ccc2C1=O
InChIInChI=1S/C11H11NO4/c1-6(13)10-5-7-4-8(12(15)16)2-3-9(7)11(10)14/h2-4,6,10,13H,5H2,1H3
InChIKeyIHMLAPORHUIGBE-UHFFFAOYSA-N
XLogP1.33
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.33
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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Related Compounds

(2R)-2-methyl-5-nitro-2,3-dihydroinden-1-one
CID 124630134
2-(1-hydroxyethyl)-7-nitro-2,3-dihydroinden-1-one
CID 70940122
2-(1-hydroxyethyl)-6-methoxy-2,3-dihydroinden-1-one
CID 90078933
1-[1-(2-methyl-5-nitrophenyl)piperidin-4-yl]ethanol
CID 106837285
2-ethyl-6-nitro-2,3-dihydroinden-1-one
CID 154553846
2,6-dinitro-9H-fluorene
CID 3582885
ethane;2-methyl-6-nitro-4H-chromen-3-one
CID 142100004
1-benzyl-6-nitro-3-propan-2-yl-3,4-dihydroquinolin-2-one
CID 170748384
2-(5-nitro-2,3-dihydro-1H-indol-2-yl)propan-1-ol
CID 70828178
2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione
CID 19593559
6-nitro-2-phosphanyl-3,4-dihydroisoquinolin-1-one
CID 58851470
1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one
CID 114983007

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethyl)-5-nitro-2,3-dihydroinden-1-one?
The IUPAC name of 2-(1-hydroxyethyl)-5-nitro-2,3-dihydroinden-1-one (CID 90078950) is 2-(1-hydroxyethyl)-5-nitro-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-(1-hydroxyethyl)-5-nitro-2,3-dihydroinden-1-one?
The canonical SMILES for 2-(1-hydroxyethyl)-5-nitro-2,3-dihydroinden-1-one is CC(O)C1Cc2cc([N+](=O)[O-])ccc2C1=O.
What is the InChIKey of 2-(1-hydroxyethyl)-5-nitro-2,3-dihydroinden-1-one?
The InChIKey is IHMLAPORHUIGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-6(13)10-5-7-4-8(12(15)16)2-3-9(7)11(10)14/h2-4,6,10,13H,5H2,1H3.
What are the key properties of 2-(1-hydroxyethyl)-5-nitro-2,3-dihydroinden-1-one?
2-(1-hydroxyethyl)-5-nitro-2,3-dihydroinden-1-one has a molecular weight of 221.21 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethyl)-5-nitro-2,3-dihydroinden-1-one is sourced from PubChem (CID 90078950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).