[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl] 2-chloro-4-nitrobenzoate

C13H14ClNO6 — CID 7035435

IUPAC[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl] 2-chloro-4-nitrobenzoate
SMILESCC(C)OC(=O)[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H14ClNO6/c1-7(2)20-12(16)8(3)21-13(17)10-5-4-9(15(18)19)6-11(10)14/h4-8H,1-3H3/t8-/m1/s1
InChIKeyUHRRVZKOEBRFRA-MRVPVSSYSA-N
MW315.71 g/mol
LogP2.75
Rot. Bonds5

About [(2R)-1-oxo-1-propan-2-yloxypropan-2-yl] 2-chloro-4-nitrobenzoate

[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl] 2-chloro-4-nitrobenzoate (PubChem CID 7035435) has the molecular formula C13H14ClNO6 and a molecular weight of 315.71 g/mol. Its IUPAC name is [(2R)-1-oxo-1-propan-2-yloxypropan-2-yl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl] 2-chloro-4-nitrobenzoate
PubChem CID7035435
Molecular FormulaC13H14ClNO6
Molecular Weight315.71 g/mol
Exact Mass315.05
IUPAC Name[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl] 2-chloro-4-nitrobenzoate
SMILESCC(C)OC(=O)[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H14ClNO6/c1-7(2)20-12(16)8(3)21-13(17)10-5-4-9(15(18)19)6-11(10)14/h4-8H,1-3H3/t8-/m1/s1
InChIKeyUHRRVZKOEBRFRA-MRVPVSSYSA-N
XLogP2.75
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 52.75
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

[(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312689
[(2S)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312688
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718473
[(1R)-1-phenylethyl] 2-chloro-4-nitrobenzoate
CID 2195552
[(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
[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
propan-2-yl 2-hydroxy-4-nitrobenzoate
CID 131865542
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718483
butan-2-yl 2-chloro-5-nitrobenzoate
CID 63841314

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-propan-2-yloxypropan-2-yl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [(2R)-1-oxo-1-propan-2-yloxypropan-2-yl] 2-chloro-4-nitrobenzoate (CID 7035435) is [(2R)-1-oxo-1-propan-2-yloxypropan-2-yl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-propan-2-yloxypropan-2-yl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [(2R)-1-oxo-1-propan-2-yloxypropan-2-yl] 2-chloro-4-nitrobenzoate is CC(C)OC(=O)[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [(2R)-1-oxo-1-propan-2-yloxypropan-2-yl] 2-chloro-4-nitrobenzoate?
The InChIKey is UHRRVZKOEBRFRA-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H14ClNO6/c1-7(2)20-12(16)8(3)21-13(17)10-5-4-9(15(18)19)6-11(10)14/h4-8H,1-3H3/t8-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-propan-2-yloxypropan-2-yl] 2-chloro-4-nitrobenzoate?
[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl] 2-chloro-4-nitrobenzoate has a molecular weight of 315.71 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-propan-2-yloxypropan-2-yl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 7035435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).