17-(3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde

C25H16N2O5 — CID 5178376

IUPAC17-(3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
SMILESO=CC12c3ccccc3C(c3ccccc31)C1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C12
InChIInChI=1S/C25H16N2O5/c28-13-25-18-10-3-1-8-16(18)20(17-9-2-4-11-19(17)25)21-22(25)24(30)26(23(21)29)14-6-5-7-15(12-14)27(31)32/h1-13,20-22H
InChIKeyAYWYQHVEMOSEJA-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.34
Rot. Bonds3

About 17-(3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde

17-(3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde (PubChem CID 5178376) has the molecular formula C25H16N2O5 and a molecular weight of 424.41 g/mol. Its IUPAC name is 17-(3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde.

Molecular Properties

Compound Name17-(3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
PubChem CID5178376
Molecular FormulaC25H16N2O5
Molecular Weight424.41 g/mol
Exact Mass424.11
IUPAC Name17-(3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
SMILESO=CC12c3ccccc3C(c3ccccc31)C1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C12
InChIInChI=1S/C25H16N2O5/c28-13-25-18-10-3-1-8-16(18)20(17-9-2-4-11-19(17)25)21-22(25)24(30)26(23(21)29)14-6-5-7-15(12-14)27(31)32/h1-13,20-22H
InChIKeyAYWYQHVEMOSEJA-UHFFFAOYSA-N
XLogP3.34
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 17-(3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde?
The IUPAC name of 17-(3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde (CID 5178376) is 17-(3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde.
What is the SMILES notation for 17-(3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde?
The canonical SMILES for 17-(3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde is O=CC12c3ccccc3C(c3ccccc31)C1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C12.
What is the InChIKey of 17-(3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde?
The InChIKey is AYWYQHVEMOSEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O5/c28-13-25-18-10-3-1-8-16(18)20(17-9-2-4-11-19(17)25)21-22(25)24(30)26(23(21)29)14-6-5-7-15(12-14)27(31)32/h1-13,20-22H.
What are the key properties of 17-(3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde?
17-(3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde has a molecular weight of 424.41 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde is sourced from PubChem (CID 5178376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).