[(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate

C11H10ClNO6 — CID 7312689

IUPAC[(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
SMILESCOC(=O)[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H10ClNO6/c1-6(10(14)18-2)19-11(15)8-4-3-7(13(16)17)5-9(8)12/h3-6H,1-2H3/t6-/m1/s1
InChIKeyFSDFHZCPCQCHTI-ZCFIWIBFSA-N
MW287.66 g/mol
LogP1.97
Rot. Bonds4

About [(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate

[(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate (PubChem CID 7312689) has the molecular formula C11H10ClNO6 and a molecular weight of 287.66 g/mol. Its IUPAC name is [(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
PubChem CID7312689
Molecular FormulaC11H10ClNO6
Molecular Weight287.66 g/mol
Exact Mass287.02
IUPAC Name[(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
SMILESCOC(=O)[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H10ClNO6/c1-6(10(14)18-2)19-11(15)8-4-3-7(13(16)17)5-9(8)12/h3-6H,1-2H3/t6-/m1/s1
InChIKeyFSDFHZCPCQCHTI-ZCFIWIBFSA-N
XLogP1.97
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.66
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(2S)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312688
[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7035435
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718473
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718489
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718488
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718417
[(1R)-1-phenylethyl] 2-chloro-4-nitrobenzoate
CID 2195552
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 16958687
[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 41320066
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862773
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7813597
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 2631195

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate (CID 7312689) is [(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate is COC(=O)[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate?
The InChIKey is FSDFHZCPCQCHTI-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H10ClNO6/c1-6(10(14)18-2)19-11(15)8-4-3-7(13(16)17)5-9(8)12/h3-6H,1-2H3/t6-/m1/s1.
What are the key properties of [(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate?
[(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate has a molecular weight of 287.66 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 7312689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).