[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate

C12H13ClN2O5 — CID 9414718

IUPAC[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
SMILESCCNC(=O)[C@H](C)OC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H13ClN2O5/c1-3-14-11(16)7(2)20-12(17)9-6-8(15(18)19)4-5-10(9)13/h4-7H,3H2,1-2H3,(H,14,16)/t7-/m0/s1
InChIKeyPPIDAEDFZCWZGJ-ZETCQYMHSA-N
MW300.70 g/mol
LogP1.93
Rot. Bonds5

About [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate (PubChem CID 9414718) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
PubChem CID9414718
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
SMILESCCNC(=O)[C@H](C)OC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H13ClN2O5/c1-3-14-11(16)7(2)20-12(17)9-6-8(15(18)19)4-5-10(9)13/h4-7H,3H2,1-2H3,(H,14,16)/t7-/m0/s1
InChIKeyPPIDAEDFZCWZGJ-ZETCQYMHSA-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

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CID 46629733
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CID 7486608
butan-2-yl 2-chloro-5-nitrobenzoate
CID 63841314
[1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate
CID 61321068
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 9412485
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-5-nitrobenzoate
CID 2631286
(2S)-2-(2-chloro-4-nitrophenoxy)-N-ethylpropanamide
CID 9410254
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7813631
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7813523
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 9412610
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970020
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7813597

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate (CID 9414718) is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate is CCNC(=O)[C@H](C)OC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate?
The InChIKey is PPIDAEDFZCWZGJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c1-3-14-11(16)7(2)20-12(17)9-6-8(15(18)19)4-5-10(9)13/h4-7H,3H2,1-2H3,(H,14,16)/t7-/m0/s1.
What are the key properties of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate?
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-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 [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 9414718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).