[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate

C12H12ClNO6 — CID 7035411

IUPAC[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
SMILESCCOC(=O)[C@@H](C)OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12ClNO6/c1-3-19-11(15)7(2)20-12(16)8-4-5-9(13)10(6-8)14(17)18/h4-7H,3H2,1-2H3/t7-/m1/s1
InChIKeyZXAFMUQTCBPTIG-SSDOTTSWSA-N
MW301.68 g/mol
LogP2.36
Rot. Bonds5

About [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate

[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate (PubChem CID 7035411) has the molecular formula C12H12ClNO6 and a molecular weight of 301.68 g/mol. Its IUPAC name is [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
PubChem CID7035411
Molecular FormulaC12H12ClNO6
Molecular Weight301.68 g/mol
Exact Mass301.04
IUPAC Name[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
SMILESCCOC(=O)[C@@H](C)OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12ClNO6/c1-3-19-11(15)7(2)20-12(16)8-4-5-9(13)10(6-8)14(17)18/h4-7H,3H2,1-2H3/t7-/m1/s1
InChIKeyZXAFMUQTCBPTIG-SSDOTTSWSA-N
XLogP2.36
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.68
LogP ≤ 52.36
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

pentan-2-yl 4-chloro-3-nitrobenzoate
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[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 9412485
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
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[(2S)-1-amino-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2628577
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-chloro-3-nitrobenzoate
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[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 6939227
bis(1-ethoxy-1-oxopropan-2-yl) naphthalene-2,6-dicarboxylate
CID 19746975
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 3282059
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7865832
[1-oxo-1-(propylamino)propan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 46620221
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7767983
[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate
CID 7764857

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate (CID 7035411) is [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate is CCOC(=O)[C@@H](C)OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
The InChIKey is ZXAFMUQTCBPTIG-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H12ClNO6/c1-3-19-11(15)7(2)20-12(16)8-4-5-9(13)10(6-8)14(17)18/h4-7H,3H2,1-2H3/t7-/m1/s1.
What are the key properties of [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate has a molecular weight of 301.68 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 7035411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).