[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate

C16H12ClFN2O5 — CID 2511466

IUPAC[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccccc1F)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H12ClFN2O5/c1-9(25-16(22)11-4-2-3-5-13(11)18)15(21)19-14-8-10(20(23)24)6-7-12(14)17/h2-9H,1H3,(H,19,21)/t9-/m0/s1
InChIKeyDNBXTNGHDHERFJ-VIFPVBQESA-N
MW366.73 g/mol
LogP3.57
Rot. Bonds5

About [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate

[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate (PubChem CID 2511466) has the molecular formula C16H12ClFN2O5 and a molecular weight of 366.73 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
PubChem CID2511466
Molecular FormulaC16H12ClFN2O5
Molecular Weight366.73 g/mol
Exact Mass366.04
IUPAC Name[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccccc1F)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H12ClFN2O5/c1-9(25-16(22)11-4-2-3-5-13(11)18)15(21)19-14-8-10(20(23)24)6-7-12(14)17/h2-9H,1H3,(H,19,21)/t9-/m0/s1
InChIKeyDNBXTNGHDHERFJ-VIFPVBQESA-N
XLogP3.57
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.73
LogP ≤ 53.57
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

[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515304
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864213
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 55318526
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
CID 7990154
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523746
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 18075891
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55422950
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 51466786
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518670
[(2R)-1-(2-cyano-4-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41104509
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 40786634
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate
CID 98393706

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate?
The IUPAC name of [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate (CID 2511466) is [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate?
The canonical SMILES for [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate is C[C@H](OC(=O)c1ccccc1F)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate?
The InChIKey is DNBXTNGHDHERFJ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H12ClFN2O5/c1-9(25-16(22)11-4-2-3-5-13(11)18)15(21)19-14-8-10(20(23)24)6-7-12(14)17/h2-9H,1H3,(H,19,21)/t9-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate?
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate has a molecular weight of 366.73 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate is sourced from PubChem (CID 2511466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).