methyl 2-[(1R,2S,3S)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]acetate

C12H13NO5 — CID 102527176

IUPACmethyl 2-[(1R,2S,3S)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCOC(=O)C[C@@H]1c2ccccc2[C@H](O)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C12H13NO5/c1-18-10(14)6-9-7-4-2-3-5-8(7)12(15)11(9)13(16)17/h2-5,9,11-12,15H,6H2,1H3/t9-,11+,12+/m1/s1
InChIKeyQXUPQFHZOZQUQT-USWWRNFRSA-N
MW251.24 g/mol
LogP1.03
Rot. Bonds3

About methyl 2-[(1R,2S,3S)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]acetate

methyl 2-[(1R,2S,3S)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]acetate (PubChem CID 102527176) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl 2-[(1R,2S,3S)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S,3S)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]acetate
PubChem CID102527176
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namemethyl 2-[(1R,2S,3S)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCOC(=O)C[C@@H]1c2ccccc2[C@H](O)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C12H13NO5/c1-18-10(14)6-9-7-4-2-3-5-8(7)12(15)11(9)13(16)17/h2-5,9,11-12,15H,6H2,1H3/t9-,11+,12+/m1/s1
InChIKeyQXUPQFHZOZQUQT-USWWRNFRSA-N
XLogP1.03
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S,3S)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]acetate?
The IUPAC name of methyl 2-[(1R,2S,3S)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]acetate (CID 102527176) is methyl 2-[(1R,2S,3S)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2S,3S)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2S,3S)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]acetate is COC(=O)C[C@@H]1c2ccccc2[C@H](O)[C@H]1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(1R,2S,3S)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]acetate?
The InChIKey is QXUPQFHZOZQUQT-USWWRNFRSA-N. The full InChI is InChI=1S/C12H13NO5/c1-18-10(14)6-9-7-4-2-3-5-8(7)12(15)11(9)13(16)17/h2-5,9,11-12,15H,6H2,1H3/t9-,11+,12+/m1/s1.
What are the key properties of methyl 2-[(1R,2S,3S)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]acetate?
methyl 2-[(1R,2S,3S)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]acetate has a molecular weight of 251.24 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S,3S)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 102527176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).