(2S)-2-azido-2-[(1R)-1-hydroxyethyl]-3H-inden-1-one

C11H11N3O2 — CID 10353290

IUPAC(2S)-2-azido-2-[(1R)-1-hydroxyethyl]-3H-inden-1-one
SMILESC[C@@H](O)[C@@]1(N=[N+]=[N-])Cc2ccccc2C1=O
InChIInChI=1S/C11H11N3O2/c1-7(15)11(13-14-12)6-8-4-2-3-5-9(8)10(11)16/h2-5,7,15H,6H2,1H3/t7-,11+/m1/s1
InChIKeyKRENTRSXHKEAII-HQJQHLMTSA-N
MW217.23 g/mol
LogP1.86
Rot. Bonds2

About (2S)-2-azido-2-[(1R)-1-hydroxyethyl]-3H-inden-1-one

(2S)-2-azido-2-[(1R)-1-hydroxyethyl]-3H-inden-1-one (PubChem CID 10353290) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is (2S)-2-azido-2-[(1R)-1-hydroxyethyl]-3H-inden-1-one.

Molecular Properties

Compound Name(2S)-2-azido-2-[(1R)-1-hydroxyethyl]-3H-inden-1-one
PubChem CID10353290
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name(2S)-2-azido-2-[(1R)-1-hydroxyethyl]-3H-inden-1-one
SMILESC[C@@H](O)[C@@]1(N=[N+]=[N-])Cc2ccccc2C1=O
InChIInChI=1S/C11H11N3O2/c1-7(15)11(13-14-12)6-8-4-2-3-5-9(8)10(11)16/h2-5,7,15H,6H2,1H3/t7-,11+/m1/s1
InChIKeyKRENTRSXHKEAII-HQJQHLMTSA-N
XLogP1.86
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S)-2-azido-2-[(1R)-1-hydroxyethyl]-3H-inden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-azido-2-fluoro-3H-inden-1-one
CID 176914009
6-azido-6-(1-hydroxy-2-oxo-2-phenylethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 10947649
(3R)-3-azido-3-[(1S)-1-hydroxypropyl]-2H-chromen-4-one
CID 101157860
2-(2-azidoethyl)-2-methyl-3H-inden-1-one
CID 59542335
(3R)-3-azido-3-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]-2H-chromen-4-one
CID 12966498
(2R)-2-hydroxy-2-methyl-3,4-dihydronaphthalen-1-one
CID 14120941
2-methyl-2-nitroso-3H-inden-1-one
CID 86209895
2-fluoro-2-(2-methylpropyl)-3H-inden-1-one
CID 59717541
methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate
CID 13461881
(2R,3'S)-3'-propan-2-ylspiro[3H-indene-2,2'-oxirane]-1-one
CID 102246786
2-[1-(dimethylamino)ethyl-methylamino]-2-methyl-3H-inden-1-one
CID 20679411
2-azido-2-(2-hydroxy-4-propan-2-ylphenyl)indene-1,3-dione
CID 71477291

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azido-2-[(1R)-1-hydroxyethyl]-3H-inden-1-one?
The IUPAC name of (2S)-2-azido-2-[(1R)-1-hydroxyethyl]-3H-inden-1-one (CID 10353290) is (2S)-2-azido-2-[(1R)-1-hydroxyethyl]-3H-inden-1-one.
What is the SMILES notation for (2S)-2-azido-2-[(1R)-1-hydroxyethyl]-3H-inden-1-one?
The canonical SMILES for (2S)-2-azido-2-[(1R)-1-hydroxyethyl]-3H-inden-1-one is C[C@@H](O)[C@@]1(N=[N+]=[N-])Cc2ccccc2C1=O.
What is the InChIKey of (2S)-2-azido-2-[(1R)-1-hydroxyethyl]-3H-inden-1-one?
The InChIKey is KRENTRSXHKEAII-HQJQHLMTSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-7(15)11(13-14-12)6-8-4-2-3-5-9(8)10(11)16/h2-5,7,15H,6H2,1H3/t7-,11+/m1/s1.
What are the key properties of (2S)-2-azido-2-[(1R)-1-hydroxyethyl]-3H-inden-1-one?
(2S)-2-azido-2-[(1R)-1-hydroxyethyl]-3H-inden-1-one has a molecular weight of 217.23 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azido-2-[(1R)-1-hydroxyethyl]-3H-inden-1-one is sourced from PubChem (CID 10353290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).