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

C17H15ClN2O5 — CID 18148855

IUPAC[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
SMILESCC(OC(=O)c1ccccc1[N+](=O)[O-])C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O5/c1-11(16(21)19-10-12-6-8-13(18)9-7-12)25-17(22)14-4-2-3-5-15(14)20(23)24/h2-9,11H,10H2,1H3,(H,19,21)
InChIKeyKUMZUYQKZPMBNJ-UHFFFAOYSA-N
MW362.77 g/mol
LogP3.11
Rot. Bonds6

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

[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate (PubChem CID 18148855) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
PubChem CID18148855
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
SMILESCC(OC(=O)c1ccccc1[N+](=O)[O-])C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O5/c1-11(16(21)19-10-12-6-8-13(18)9-7-12)25-17(22)14-4-2-3-5-15(14)20(23)24/h2-9,11H,10H2,1H3,(H,19,21)
InChIKeyKUMZUYQKZPMBNJ-UHFFFAOYSA-N
XLogP3.11
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.11
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-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148869
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18148905
[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18075857
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7382304
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 51695613
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 46626102
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 30822885
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7486608
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148870
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 46789987
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454872
[1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl] 4-chloro-2-nitrobenzoate
CID 16958940

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate?
The IUPAC name of [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate (CID 18148855) is [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate.
What is the SMILES notation for [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate?
The canonical SMILES for [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate is CC(OC(=O)c1ccccc1[N+](=O)[O-])C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate?
The InChIKey is KUMZUYQKZPMBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-11(16(21)19-10-12-6-8-13(18)9-7-12)25-17(22)14-4-2-3-5-15(14)20(23)24/h2-9,11H,10H2,1H3,(H,19,21).
What are the key properties of [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate?
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate has a molecular weight of 362.77 g/mol, XLogP of 3.11, 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] 2-nitrobenzoate is sourced from PubChem (CID 18148855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).