[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-nitrobenzoate

C16H13ClN2O5 — CID 7834709

IUPAC[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1)NCc1cccc(Cl)c1
InChIInChI=1S/C16H13ClN2O5/c17-13-3-1-2-11(8-13)9-18-15(20)10-24-16(21)12-4-6-14(7-5-12)19(22)23/h1-8H,9-10H2,(H,18,20)
InChIKeyGUGIWHCVQDBXRB-UHFFFAOYSA-N
MW348.74 g/mol
LogP2.72
Rot. Bonds6

About [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-nitrobenzoate

[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-nitrobenzoate (PubChem CID 7834709) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-nitrobenzoate
PubChem CID7834709
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Name[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1)NCc1cccc(Cl)c1
InChIInChI=1S/C16H13ClN2O5/c17-13-3-1-2-11(8-13)9-18-15(20)10-24-16(21)12-4-6-14(7-5-12)19(22)23/h1-8H,9-10H2,(H,18,20)
InChIKeyGUGIWHCVQDBXRB-UHFFFAOYSA-N
XLogP2.72
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 52.72
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

[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] benzoate
CID 7514858
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 8018219
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132025
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133481
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454801
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7860965
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(diethylamino)benzoate
CID 7665195
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387076
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9339051
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781616
[2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631389
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-phenoxybenzoate
CID 7700481

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-nitrobenzoate (CID 7834709) is [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-nitrobenzoate is O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)NCc1cccc(Cl)c1.
What is the InChIKey of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is GUGIWHCVQDBXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c17-13-3-1-2-11(8-13)9-18-15(20)10-24-16(21)12-4-6-14(7-5-12)19(22)23/h1-8H,9-10H2,(H,18,20).
What are the key properties of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-nitrobenzoate?
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 348.74 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 7834709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).