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

C12H13ClN2O5 — CID 9412485

IUPAC[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
SMILESCCNC(=O)[C@@H](C)OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13ClN2O5/c1-3-14-11(16)7(2)20-12(17)8-4-5-9(13)10(6-8)15(18)19/h4-7H,3H2,1-2H3,(H,14,16)/t7-/m1/s1
InChIKeyXHQVVFJBNXDKDN-SSDOTTSWSA-N
MW300.70 g/mol
LogP1.93
Rot. Bonds5

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

[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate (PubChem CID 9412485) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
PubChem CID9412485
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Name[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
SMILESCCNC(=O)[C@@H](C)OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13ClN2O5/c1-3-14-11(16)7(2)20-12(17)8-4-5-9(13)10(6-8)15(18)19/h4-7H,3H2,1-2H3,(H,14,16)/t7-/m1/s1
InChIKeyXHQVVFJBNXDKDN-SSDOTTSWSA-N
XLogP1.93
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 51.93
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

[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7035411
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CID 46620221
4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 60630645
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 9414718
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 9045866
pentan-2-yl 4-chloro-3-nitrobenzoate
CID 103724503
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 3282059
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7764934
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 8972668
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate
CID 42970824
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7865891
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-chloro-3-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate (CID 9412485) is [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate is CCNC(=O)[C@@H](C)OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
The InChIKey is XHQVVFJBNXDKDN-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c1-3-14-11(16)7(2)20-12(17)8-4-5-9(13)10(6-8)15(18)19/h4-7H,3H2,1-2H3,(H,14,16)/t7-/m1/s1.
What are the key properties of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate has a molecular weight of 300.70 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 9412485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).