4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-nitrobenzamide

C14H8BrN5O6 — CID 169328237

IUPAC4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-nitrobenzamide
SMILESNC(=O)c1cc(Br)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H8BrN5O6/c15-6-1-4(12(17)22)2-7(20(25)26)10(6)19-8(21)3-5-9(11(19)16)14(24)18-13(5)23/h1-3H,16H2,(H2,17,22)(H,18,23,24)
InChIKeyLSTJSDVIBYMZLV-UHFFFAOYSA-N
MW422.15 g/mol
LogP0.07
Rot. Bonds3

About 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-nitrobenzamide

4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-nitrobenzamide (PubChem CID 169328237) has the molecular formula C14H8BrN5O6 and a molecular weight of 422.15 g/mol. Its IUPAC name is 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-nitrobenzamide.

Molecular Properties

Compound Name4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-nitrobenzamide
PubChem CID169328237
Molecular FormulaC14H8BrN5O6
Molecular Weight422.15 g/mol
Exact Mass420.97
IUPAC Name4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-nitrobenzamide
SMILESNC(=O)c1cc(Br)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H8BrN5O6/c15-6-1-4(12(17)22)2-7(20(25)26)10(6)19-8(21)3-5-9(11(19)16)14(24)18-13(5)23/h1-3H,16H2,(H2,17,22)(H,18,23,24)
InChIKeyLSTJSDVIBYMZLV-UHFFFAOYSA-N
XLogP0.07
TPSA180.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.15
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

4-amino-5-(4-bromo-2,3-dimethyl-6-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327237
4-amino-5-(6-bromo-2,3-dimethyl-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330079
4-amino-5-(2,4-dibromo-3-fluoro-6-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330913
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-3-nitrobenzoic acid
CID 169330893
4-amino-5-(6-bromo-3-chloro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328862
4-amino-5-(2,6-dichloro-3-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331199
4-amino-5-(4,6-dibromo-2,3-dichlorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327157
ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-fluorobenzoate
CID 169328463
4-amino-5-(4-hydroxy-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331593
methyl 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromobenzoate
CID 169331225
4-amino-5-(2,3,4,5,6-pentafluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326934
4-amino-5-(4-methoxy-3,5-dinitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331377

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-nitrobenzamide?
The IUPAC name of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-nitrobenzamide (CID 169328237) is 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-nitrobenzamide.
What is the SMILES notation for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-nitrobenzamide?
The canonical SMILES for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-nitrobenzamide is NC(=O)c1cc(Br)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-nitrobenzamide?
The InChIKey is LSTJSDVIBYMZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN5O6/c15-6-1-4(12(17)22)2-7(20(25)26)10(6)19-8(21)3-5-9(11(19)16)14(24)18-13(5)23/h1-3H,16H2,(H2,17,22)(H,18,23,24).
What are the key properties of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-nitrobenzamide?
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-nitrobenzamide has a molecular weight of 422.15 g/mol, XLogP of 0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-nitrobenzamide is sourced from PubChem (CID 169328237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).