[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 5-chloro-1-benzofuran-2-carboxylate

C18H12Cl2N2O6 — CID 46627218

IUPAC[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 5-chloro-1-benzofuran-2-carboxylate
SMILESCC(OC(=O)c1cc2cc(Cl)ccc2o1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H12Cl2N2O6/c1-9(17(23)21-14-8-12(22(25)26)3-4-13(14)20)27-18(24)16-7-10-6-11(19)2-5-15(10)28-16/h2-9H,1H3,(H,21,23)
InChIKeyNMKWQSODWSTWMI-UHFFFAOYSA-N
MW423.21 g/mol
LogP4.83
Rot. Bonds5

About [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 5-chloro-1-benzofuran-2-carboxylate

[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 5-chloro-1-benzofuran-2-carboxylate (PubChem CID 46627218) has the molecular formula C18H12Cl2N2O6 and a molecular weight of 423.21 g/mol. Its IUPAC name is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 5-chloro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 5-chloro-1-benzofuran-2-carboxylate
PubChem CID46627218
Molecular FormulaC18H12Cl2N2O6
Molecular Weight423.21 g/mol
Exact Mass422.01
IUPAC Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 5-chloro-1-benzofuran-2-carboxylate
SMILESCC(OC(=O)c1cc2cc(Cl)ccc2o1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H12Cl2N2O6/c1-9(17(23)21-14-8-12(22(25)26)3-4-13(14)20)27-18(24)16-7-10-6-11(19)2-5-15(10)28-16/h2-9H,1H3,(H,21,23)
InChIKeyNMKWQSODWSTWMI-UHFFFAOYSA-N
XLogP4.83
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.21
LogP ≤ 54.83
H-Bond Donors ≤ 51
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

[(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] 2,6-difluorobenzoate
CID 2515304
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 2511466
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate
CID 55644143
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 55318526
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523746
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 9102688
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 18075891
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 2632962
(2S)-2-(2-chloro-4-nitrophenoxy)-N-(2,5-dichlorophenyl)propanamide
CID 7865912
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 40834876

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 5-chloro-1-benzofuran-2-carboxylate?
The IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 5-chloro-1-benzofuran-2-carboxylate (CID 46627218) is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 5-chloro-1-benzofuran-2-carboxylate.
What is the SMILES notation for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 5-chloro-1-benzofuran-2-carboxylate?
The canonical SMILES for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 5-chloro-1-benzofuran-2-carboxylate is CC(OC(=O)c1cc2cc(Cl)ccc2o1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 5-chloro-1-benzofuran-2-carboxylate?
The InChIKey is NMKWQSODWSTWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N2O6/c1-9(17(23)21-14-8-12(22(25)26)3-4-13(14)20)27-18(24)16-7-10-6-11(19)2-5-15(10)28-16/h2-9H,1H3,(H,21,23).
What are the key properties of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 5-chloro-1-benzofuran-2-carboxylate?
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 5-chloro-1-benzofuran-2-carboxylate has a molecular weight of 423.21 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 5-chloro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 46627218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).