4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione

C17H16N2O2 — CID 3841543

IUPAC4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione
SMILESO=C1NN(c2ccccc2)C(=O)C2C1C1C=CC2C12CC2
InChIInChI=1S/C17H16N2O2/c20-15-13-11-6-7-12(17(11)8-9-17)14(13)16(21)19(18-15)10-4-2-1-3-5-10/h1-7,11-14H,8-9H2,(H,18,20)
InChIKeyBJPZUEXALUFMBP-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.89
Rot. Bonds1

About 4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione

4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione (PubChem CID 3841543) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione.

Molecular Properties

Compound Name4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione
PubChem CID3841543
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione
SMILESO=C1NN(c2ccccc2)C(=O)C2C1C1C=CC2C12CC2
InChIInChI=1S/C17H16N2O2/c20-15-13-11-6-7-12(17(11)8-9-17)14(13)16(21)19(18-15)10-4-2-1-3-5-10/h1-7,11-14H,8-9H2,(H,18,20)
InChIKeyBJPZUEXALUFMBP-UHFFFAOYSA-N
XLogP1.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione?
The IUPAC name of 4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione (CID 3841543) is 4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione.
What is the SMILES notation for 4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione?
The canonical SMILES for 4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione is O=C1NN(c2ccccc2)C(=O)C2C1C1C=CC2C12CC2.
What is the InChIKey of 4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione?
The InChIKey is BJPZUEXALUFMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c20-15-13-11-6-7-12(17(11)8-9-17)14(13)16(21)19(18-15)10-4-2-1-3-5-10/h1-7,11-14H,8-9H2,(H,18,20).
What are the key properties of 4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione?
4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione has a molecular weight of 280.33 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione is sourced from PubChem (CID 3841543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).