[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate

C20H16ClN3O5 — CID 18225988

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1Cl)c1ccc[nH]1
InChIInChI=1S/C20H16ClN3O5/c21-16-5-2-1-4-13(16)11-23-17-8-7-14(24(27)28)10-15(17)20(26)29-12-19(25)18-6-3-9-22-18/h1-10,22-23H,11-12H2
InChIKeyXGLAGQSXXLHYEL-UHFFFAOYSA-N
MW413.82 g/mol
LogP4.23
Rot. Bonds8

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate (PubChem CID 18225988) has the molecular formula C20H16ClN3O5 and a molecular weight of 413.82 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
PubChem CID18225988
Molecular FormulaC20H16ClN3O5
Molecular Weight413.82 g/mol
Exact Mass413.08
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1Cl)c1ccc[nH]1
InChIInChI=1S/C20H16ClN3O5/c21-16-5-2-1-4-13(16)11-23-17-8-7-14(24(27)28)10-15(17)20(26)29-12-19(25)18-6-3-9-22-18/h1-10,22-23H,11-12H2
InChIKeyXGLAGQSXXLHYEL-UHFFFAOYSA-N
XLogP4.23
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 54.23
H-Bond Donors ≤ 52
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

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
CID 7890357
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
CID 135730058
(2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
CID 35345181
2-chloro-N-[(2-chlorophenyl)methyl]-5-nitroaniline
CID 43718808
[2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7878810
cyanomethyl 2-(benzylamino)-5-nitrobenzoate
CID 27015357
(2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate
CID 7878859
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 35986410
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-4,5-difluorobenzoate
CID 3282695
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 4847825
[2-(2-nitroanilino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 35772061
methyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate
CID 55986596

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate (CID 18225988) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1Cl)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate?
The InChIKey is XGLAGQSXXLHYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O5/c21-16-5-2-1-4-13(16)11-23-17-8-7-14(24(27)28)10-15(17)20(26)29-12-19(25)18-6-3-9-22-18/h1-10,22-23H,11-12H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate has a molecular weight of 413.82 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate is sourced from PubChem (CID 18225988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).