[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate

C17H14Cl2N2O5 — CID 18148905

IUPAC[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
SMILESCC(OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2N2O5/c1-10(16(22)20-9-11-2-4-12(18)5-3-11)26-17(23)14-7-6-13(19)8-15(14)21(24)25/h2-8,10H,9H2,1H3,(H,20,22)
InChIKeyXMWRVKLTCIQJPL-UHFFFAOYSA-N
MW397.21 g/mol
LogP3.76
Rot. Bonds6

About [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate

[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate (PubChem CID 18148905) has the molecular formula C17H14Cl2N2O5 and a molecular weight of 397.21 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
PubChem CID18148905
Molecular FormulaC17H14Cl2N2O5
Molecular Weight397.21 g/mol
Exact Mass396.03
IUPAC Name[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
SMILESCC(OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2N2O5/c1-10(16(22)20-9-11-2-4-12(18)5-3-11)26-17(23)14-7-6-13(19)8-15(14)21(24)25/h2-8,10H,9H2,1H3,(H,20,22)
InChIKeyXMWRVKLTCIQJPL-UHFFFAOYSA-N
XLogP3.76
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.21
LogP ≤ 53.76
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

[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148855
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 46626102
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 16796768
[1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl] 4-chloro-2-nitrobenzoate
CID 16958940
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512676
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148869
[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18075857
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508278
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18083315
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8940105
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7486608
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512261

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate (CID 18148905) is [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate is CC(OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
The InChIKey is XMWRVKLTCIQJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O5/c1-10(16(22)20-9-11-2-4-12(18)5-3-11)26-17(23)14-7-6-13(19)8-15(14)21(24)25/h2-8,10H,9H2,1H3,(H,20,22).
What are the key properties of [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate has a molecular weight of 397.21 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 18148905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).