2-(1-hydroxyethyl)-7-nitro-2,3-dihydroinden-1-one

C11H11NO4 — CID 70940122

IUPAC2-(1-hydroxyethyl)-7-nitro-2,3-dihydroinden-1-one
SMILESCC(O)C1Cc2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C11H11NO4/c1-6(13)8-5-7-3-2-4-9(12(15)16)10(7)11(8)14/h2-4,6,8,13H,5H2,1H3
InChIKeyKGRFSCJJCBBXLN-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.33
Rot. Bonds2

About 2-(1-hydroxyethyl)-7-nitro-2,3-dihydroinden-1-one

2-(1-hydroxyethyl)-7-nitro-2,3-dihydroinden-1-one (PubChem CID 70940122) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)-7-nitro-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-(1-hydroxyethyl)-7-nitro-2,3-dihydroinden-1-one
PubChem CID70940122
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name2-(1-hydroxyethyl)-7-nitro-2,3-dihydroinden-1-one
SMILESCC(O)C1Cc2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C11H11NO4/c1-6(13)8-5-7-3-2-4-9(12(15)16)10(7)11(8)14/h2-4,6,8,13H,5H2,1H3
InChIKeyKGRFSCJJCBBXLN-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

2-(1-hydroxyethyl)-5-nitro-2,3-dihydroinden-1-one
CID 90078950
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-nitrophenyl)ethanol
CID 66396989
7-nitro-2,3-dihydroinden-1-one
CID 45072698
2-methyl-1-(7-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 70797782
3-nitro-2-(2-propan-2-ylphenyl)phenol
CID 150628369
(2S)-2-acetyl-4-nitroindene-1,3-dione
CID 98043074
1-acetyl-6-nitro-2,3,4,10-tetrahydroindeno[2,1-b]azepin-5-one
CID 70200057
2-(dicyclopropylmethyl)-7-nitro-3H-isoindol-1-one
CID 163382170
2-hydroxy-4-nitro-2,3-dihydroinden-1-one
CID 154380962
1-[1-(2-methyl-6-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 112627908
(3S)-3-[(1S)-1-hydroxyethyl]-9-nitro-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 139581336
(1R)-1-(2-bromo-6-nitrophenyl)ethanol
CID 125183611

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethyl)-7-nitro-2,3-dihydroinden-1-one?
The IUPAC name of 2-(1-hydroxyethyl)-7-nitro-2,3-dihydroinden-1-one (CID 70940122) is 2-(1-hydroxyethyl)-7-nitro-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-(1-hydroxyethyl)-7-nitro-2,3-dihydroinden-1-one?
The canonical SMILES for 2-(1-hydroxyethyl)-7-nitro-2,3-dihydroinden-1-one is CC(O)C1Cc2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 2-(1-hydroxyethyl)-7-nitro-2,3-dihydroinden-1-one?
The InChIKey is KGRFSCJJCBBXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-6(13)8-5-7-3-2-4-9(12(15)16)10(7)11(8)14/h2-4,6,8,13H,5H2,1H3.
What are the key properties of 2-(1-hydroxyethyl)-7-nitro-2,3-dihydroinden-1-one?
2-(1-hydroxyethyl)-7-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)-7-nitro-2,3-dihydroinden-1-one is sourced from PubChem (CID 70940122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).