(1-morpholin-4-yl-1-oxopropan-2-yl) 2-chloro-5-nitrobenzoate

C14H15ClN2O6 — CID 46790477

IUPAC(1-morpholin-4-yl-1-oxopropan-2-yl) 2-chloro-5-nitrobenzoate
SMILESCC(OC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)N1CCOCC1
InChIInChI=1S/C14H15ClN2O6/c1-9(13(18)16-4-6-22-7-5-16)23-14(19)11-8-10(17(20)21)2-3-12(11)15/h2-3,8-9H,4-7H2,1H3
InChIKeyKENPKQDDTABHDA-UHFFFAOYSA-N
MW342.74 g/mol
LogP1.65
Rot. Bonds4

About (1-morpholin-4-yl-1-oxopropan-2-yl) 2-chloro-5-nitrobenzoate

(1-morpholin-4-yl-1-oxopropan-2-yl) 2-chloro-5-nitrobenzoate (PubChem CID 46790477) has the molecular formula C14H15ClN2O6 and a molecular weight of 342.74 g/mol. Its IUPAC name is (1-morpholin-4-yl-1-oxopropan-2-yl) 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name(1-morpholin-4-yl-1-oxopropan-2-yl) 2-chloro-5-nitrobenzoate
PubChem CID46790477
Molecular FormulaC14H15ClN2O6
Molecular Weight342.74 g/mol
Exact Mass342.06
IUPAC Name(1-morpholin-4-yl-1-oxopropan-2-yl) 2-chloro-5-nitrobenzoate
SMILESCC(OC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)N1CCOCC1
InChIInChI=1S/C14H15ClN2O6/c1-9(13(18)16-4-6-22-7-5-16)23-14(19)11-8-10(17(20)21)2-3-12(11)15/h2-3,8-9H,4-7H2,1H3
InChIKeyKENPKQDDTABHDA-UHFFFAOYSA-N
XLogP1.65
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 51.65
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

(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 46794972
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate
CID 25328012
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 26476429
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 26476427
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
CID 25356620
butan-2-yl 2-chloro-5-nitrobenzoate
CID 63841314
(2S)-2-[[(1R)-1-(2-chloro-4-nitrophenyl)ethyl]amino]-1-morpholin-4-ylpropan-1-one
CID 99853532
(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 2-chloro-5-nitrobenzoate
CID 55390874
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-chloro-5-nitrobenzoate
CID 7696638
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 42160992
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 9414718

Frequently Asked Questions

What is the IUPAC name of (1-morpholin-4-yl-1-oxopropan-2-yl) 2-chloro-5-nitrobenzoate?
The IUPAC name of (1-morpholin-4-yl-1-oxopropan-2-yl) 2-chloro-5-nitrobenzoate (CID 46790477) is (1-morpholin-4-yl-1-oxopropan-2-yl) 2-chloro-5-nitrobenzoate.
What is the SMILES notation for (1-morpholin-4-yl-1-oxopropan-2-yl) 2-chloro-5-nitrobenzoate?
The canonical SMILES for (1-morpholin-4-yl-1-oxopropan-2-yl) 2-chloro-5-nitrobenzoate is CC(OC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)N1CCOCC1.
What is the InChIKey of (1-morpholin-4-yl-1-oxopropan-2-yl) 2-chloro-5-nitrobenzoate?
The InChIKey is KENPKQDDTABHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O6/c1-9(13(18)16-4-6-22-7-5-16)23-14(19)11-8-10(17(20)21)2-3-12(11)15/h2-3,8-9H,4-7H2,1H3.
What are the key properties of (1-morpholin-4-yl-1-oxopropan-2-yl) 2-chloro-5-nitrobenzoate?
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-chloro-5-nitrobenzoate has a molecular weight of 342.74 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-morpholin-4-yl-1-oxopropan-2-yl) 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 46790477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).