methyl (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-3-oxo-1H-indene-2-carboxylate

C20H19NO5 — CID 102391570

IUPACmethyl (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-3-oxo-1H-indene-2-carboxylate
SMILESCOC(=O)[C@]1([C@H](C[N+](=O)[O-])c2ccc(C)cc2)Cc2ccccc2C1=O
InChIInChI=1S/C20H19NO5/c1-13-7-9-14(10-8-13)17(12-21(24)25)20(19(23)26-2)11-15-5-3-4-6-16(15)18(20)22/h3-10,17H,11-12H2,1-2H3/t17-,20+/m1/s1
InChIKeyOKMLPASAOWOAJW-XLIONFOSSA-N
MW353.37 g/mol
LogP2.95
Rot. Bonds5

About methyl (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-3-oxo-1H-indene-2-carboxylate

methyl (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-3-oxo-1H-indene-2-carboxylate (PubChem CID 102391570) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is methyl (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-3-oxo-1H-indene-2-carboxylate
PubChem CID102391570
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Namemethyl (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-3-oxo-1H-indene-2-carboxylate
SMILESCOC(=O)[C@]1([C@H](C[N+](=O)[O-])c2ccc(C)cc2)Cc2ccccc2C1=O
InChIInChI=1S/C20H19NO5/c1-13-7-9-14(10-8-13)17(12-21(24)25)20(19(23)26-2)11-15-5-3-4-6-16(15)18(20)22/h3-10,17H,11-12H2,1-2H3/t17-,20+/m1/s1
InChIKeyOKMLPASAOWOAJW-XLIONFOSSA-N
XLogP2.95
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 methyl (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of methyl (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-3-oxo-1H-indene-2-carboxylate (CID 102391570) is methyl (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for methyl (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-3-oxo-1H-indene-2-carboxylate is COC(=O)[C@]1([C@H](C[N+](=O)[O-])c2ccc(C)cc2)Cc2ccccc2C1=O.
What is the InChIKey of methyl (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-3-oxo-1H-indene-2-carboxylate?
The InChIKey is OKMLPASAOWOAJW-XLIONFOSSA-N. The full InChI is InChI=1S/C20H19NO5/c1-13-7-9-14(10-8-13)17(12-21(24)25)20(19(23)26-2)11-15-5-3-4-6-16(15)18(20)22/h3-10,17H,11-12H2,1-2H3/t17-,20+/m1/s1.
What are the key properties of methyl (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-3-oxo-1H-indene-2-carboxylate?
methyl (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-3-oxo-1H-indene-2-carboxylate has a molecular weight of 353.37 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 102391570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).