[2-(3-nitrophenyl)-2-oxoethyl] 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate

C22H14N4O8 — CID 169329942

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
SMILESNc1c2c(cc(=O)n1-c1cccc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c1)C(=O)NC2=O
InChIInChI=1S/C22H14N4O8/c23-19-18-15(20(29)24-21(18)30)9-17(28)25(19)13-5-2-4-12(8-13)22(31)34-10-16(27)11-3-1-6-14(7-11)26(32)33/h1-9H,10,23H2,(H,24,29,30)
InChIKeyXDBPHIQDKVPFBR-UHFFFAOYSA-N
MW462.37 g/mol
LogP1.25
Rot. Bonds6

About [2-(3-nitrophenyl)-2-oxoethyl] 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate

[2-(3-nitrophenyl)-2-oxoethyl] 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate (PubChem CID 169329942) has the molecular formula C22H14N4O8 and a molecular weight of 462.37 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
PubChem CID169329942
Molecular FormulaC22H14N4O8
Molecular Weight462.37 g/mol
Exact Mass462.08
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
SMILESNc1c2c(cc(=O)n1-c1cccc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c1)C(=O)NC2=O
InChIInChI=1S/C22H14N4O8/c23-19-18-15(20(29)24-21(18)30)9-17(28)25(19)13-5-2-4-12(8-13)22(31)34-10-16(27)11-3-1-6-14(7-11)26(32)33/h1-9H,10,23H2,(H,24,29,30)
InChIKeyXDBPHIQDKVPFBR-UHFFFAOYSA-N
XLogP1.25
TPSA180.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

butyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169330590
[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 2899159
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-nitrobenzoate
CID 7768657
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropylbenzamide
CID 169327753
ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169326707
2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]acetic acid
CID 169327201
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitrobenzoate
CID 2352495
[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate
CID 23764641
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-nitrobenzoate
CID 3375712
[2-(3-nitrophenyl)-2-oxoethyl] 2-(2,3-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216472

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate (CID 169329942) is [2-(3-nitrophenyl)-2-oxoethyl] 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate is Nc1c2c(cc(=O)n1-c1cccc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c1)C(=O)NC2=O.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate?
The InChIKey is XDBPHIQDKVPFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O8/c23-19-18-15(20(29)24-21(18)30)9-17(28)25(19)13-5-2-4-12(8-13)22(31)34-10-16(27)11-3-1-6-14(7-11)26(32)33/h1-9H,10,23H2,(H,24,29,30).
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate?
[2-(3-nitrophenyl)-2-oxoethyl] 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate has a molecular weight of 462.37 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate is sourced from PubChem (CID 169329942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).