[2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate

C16H13ClN2O5 — CID 2631389

IUPAC[2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)NCc1ccccc1
InChIInChI=1S/C16H13ClN2O5/c17-14-7-6-12(19(22)23)8-13(14)16(21)24-10-15(20)18-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,18,20)
InChIKeyDUPHUWDABZJUME-UHFFFAOYSA-N
MW348.74 g/mol
LogP2.72
Rot. Bonds6

About [2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate

[2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate (PubChem CID 2631389) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
PubChem CID2631389
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)NCc1ccccc1
InChIInChI=1S/C16H13ClN2O5/c17-14-7-6-12(19(22)23)8-13(14)16(21)24-10-15(20)18-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,18,20)
InChIKeyDUPHUWDABZJUME-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-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990287
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813713
[2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2489692
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631006
[2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2631093
[2-(benzylamino)-2-oxoethyl] 2-nitrobenzoate
CID 2619575
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 46790449
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7486608
[2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7878810
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-nitrobenzoate
CID 7834709
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7486648
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-chloro-5-nitrobenzoate
CID 7594554

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate (CID 2631389) is [2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The InChIKey is DUPHUWDABZJUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c17-14-7-6-12(19(22)23)8-13(14)16(21)24-10-15(20)18-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,18,20).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
[2-(benzylamino)-2-oxoethyl] 2-chloro-5-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-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 2631389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).