2-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid

C25H16BrNO4 — CID 3119825

IUPAC2-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid
SMILESO=C(O)c1ccccc1N1C(=O)C2C3c4ccccc4C(Br)(c4ccccc43)C2C1=O
InChIInChI=1S/C25H16BrNO4/c26-25-16-10-4-1-7-13(16)19(14-8-2-5-11-17(14)25)20-21(25)23(29)27(22(20)28)18-12-6-3-9-15(18)24(30)31/h1-12,19-21H,(H,30,31)
InChIKeyNSVDRYODDBNTFR-UHFFFAOYSA-N
MW474.31 g/mol
LogP4.29
Rot. Bonds2

About 2-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid

2-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid (PubChem CID 3119825) has the molecular formula C25H16BrNO4 and a molecular weight of 474.31 g/mol. Its IUPAC name is 2-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid.

Molecular Properties

Compound Name2-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid
PubChem CID3119825
Molecular FormulaC25H16BrNO4
Molecular Weight474.31 g/mol
Exact Mass473.03
IUPAC Name2-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid
SMILESO=C(O)c1ccccc1N1C(=O)C2C3c4ccccc4C(Br)(c4ccccc43)C2C1=O
InChIInChI=1S/C25H16BrNO4/c26-25-16-10-4-1-7-13(16)19(14-8-2-5-11-17(14)25)20-21(25)23(29)27(22(20)28)18-12-6-3-9-15(18)24(30)31/h1-12,19-21H,(H,30,31)
InChIKeyNSVDRYODDBNTFR-UHFFFAOYSA-N
XLogP4.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid?
The IUPAC name of 2-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid (CID 3119825) is 2-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid.
What is the SMILES notation for 2-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid?
The canonical SMILES for 2-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid is O=C(O)c1ccccc1N1C(=O)C2C3c4ccccc4C(Br)(c4ccccc43)C2C1=O.
What is the InChIKey of 2-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid?
The InChIKey is NSVDRYODDBNTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrNO4/c26-25-16-10-4-1-7-13(16)19(14-8-2-5-11-17(14)25)20-21(25)23(29)27(22(20)28)18-12-6-3-9-15(18)24(30)31/h1-12,19-21H,(H,30,31).
What are the key properties of 2-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid?
2-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid has a molecular weight of 474.31 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid is sourced from PubChem (CID 3119825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).