3-(1-nitro-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

C25H16N2O6 — CID 2936550

IUPAC3-(1-nitro-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)c1cccc(N2C(=O)C3C4c5ccccc5C([N+](=O)[O-])(c5ccccc54)C3C2=O)c1
InChIInChI=1S/C25H16N2O6/c28-22-20-19-15-8-1-3-10-17(15)25(27(32)33,18-11-4-2-9-16(18)19)21(20)23(29)26(22)14-7-5-6-13(12-14)24(30)31/h1-12,19-21H,(H,30,31)
InChIKeyMJGGCGYBUPPFMU-UHFFFAOYSA-N
MW440.41 g/mol
LogP3.17
Rot. Bonds3

About 3-(1-nitro-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

3-(1-nitro-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 2936550) has the molecular formula C25H16N2O6 and a molecular weight of 440.41 g/mol. Its IUPAC name is 3-(1-nitro-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 Name3-(1-nitro-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 CID2936550
Molecular FormulaC25H16N2O6
Molecular Weight440.41 g/mol
Exact Mass440.10
IUPAC Name3-(1-nitro-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)c1cccc(N2C(=O)C3C4c5ccccc5C([N+](=O)[O-])(c5ccccc54)C3C2=O)c1
InChIInChI=1S/C25H16N2O6/c28-22-20-19-15-8-1-3-10-17(15)25(27(32)33,18-11-4-2-9-16(18)19)21(20)23(29)26(22)14-7-5-6-13(12-14)24(30)31/h1-12,19-21H,(H,30,31)
InChIKeyMJGGCGYBUPPFMU-UHFFFAOYSA-N
XLogP3.17
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 53.17
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-nitro-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 3-(1-nitro-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 2936550) is 3-(1-nitro-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 3-(1-nitro-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 3-(1-nitro-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)c1cccc(N2C(=O)C3C4c5ccccc5C([N+](=O)[O-])(c5ccccc54)C3C2=O)c1.
What is the InChIKey of 3-(1-nitro-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 MJGGCGYBUPPFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O6/c28-22-20-19-15-8-1-3-10-17(15)25(27(32)33,18-11-4-2-9-16(18)19)21(20)23(29)26(22)14-7-5-6-13(12-14)24(30)31/h1-12,19-21H,(H,30,31).
What are the key properties of 3-(1-nitro-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?
3-(1-nitro-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 440.41 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-nitro-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 2936550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).