(11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) 3-nitrobenzoate

C24H16N2O5 — CID 2816455

IUPAC(11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) 3-nitrobenzoate
SMILESO=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CC2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H16N2O5/c27-23-20(15-6-2-1-3-7-15)22(19-11-5-8-16-12-13-25(23)21(16)19)31-24(28)17-9-4-10-18(14-17)26(29)30/h1-11,14H,12-13H2
InChIKeyVSNVBXRWSQTAIL-UHFFFAOYSA-N
MW412.40 g/mol
LogP4.35
Rot. Bonds4

About (11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) 3-nitrobenzoate

(11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) 3-nitrobenzoate (PubChem CID 2816455) has the molecular formula C24H16N2O5 and a molecular weight of 412.40 g/mol. Its IUPAC name is (11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) 3-nitrobenzoate.

Molecular Properties

Compound Name(11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) 3-nitrobenzoate
PubChem CID2816455
Molecular FormulaC24H16N2O5
Molecular Weight412.40 g/mol
Exact Mass412.11
IUPAC Name(11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) 3-nitrobenzoate
SMILESO=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CC2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H16N2O5/c27-23-20(15-6-2-1-3-7-15)22(19-11-5-8-16-12-13-25(23)21(16)19)31-24(28)17-9-4-10-18(14-17)26(29)30/h1-11,14H,12-13H2
InChIKeyVSNVBXRWSQTAIL-UHFFFAOYSA-N
XLogP4.35
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) 3-nitrobenzoate?
The IUPAC name of (11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) 3-nitrobenzoate (CID 2816455) is (11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) 3-nitrobenzoate.
What is the SMILES notation for (11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) 3-nitrobenzoate?
The canonical SMILES for (11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) 3-nitrobenzoate is O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CC2)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) 3-nitrobenzoate?
The InChIKey is VSNVBXRWSQTAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O5/c27-23-20(15-6-2-1-3-7-15)22(19-11-5-8-16-12-13-25(23)21(16)19)31-24(28)17-9-4-10-18(14-17)26(29)30/h1-11,14H,12-13H2.
What are the key properties of (11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) 3-nitrobenzoate?
(11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) 3-nitrobenzoate has a molecular weight of 412.40 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) 3-nitrobenzoate is sourced from PubChem (CID 2816455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).