(2R,6S)-4-(1,2-benzoxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C16H12N2O3 — CID 59164733

IUPAC(2R,6S)-4-(1,2-benzoxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1noc2ccccc12
InChIInChI=1S/C16H12N2O3/c19-15-12-8-5-6-9(7-8)13(12)16(20)18(15)14-10-3-1-2-4-11(10)21-17-14/h1-6,8-9,12-13H,7H2/t8?,9?,12-,13+
InChIKeySYNZXFACXATUHQ-FNSGDYKBSA-N
MW280.28 g/mol
LogP2.14
Rot. Bonds1

About (2R,6S)-4-(1,2-benzoxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(2R,6S)-4-(1,2-benzoxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 59164733) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2R,6S)-4-(1,2-benzoxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(2R,6S)-4-(1,2-benzoxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID59164733
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name(2R,6S)-4-(1,2-benzoxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1noc2ccccc12
InChIInChI=1S/C16H12N2O3/c19-15-12-8-5-6-9(7-8)13(12)16(20)18(15)14-10-3-1-2-4-11(10)21-17-14/h1-6,8-9,12-13H,7H2/t8?,9?,12-,13+
InChIKeySYNZXFACXATUHQ-FNSGDYKBSA-N
XLogP2.14
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-(1,2-benzoxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (2R,6S)-4-(1,2-benzoxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 59164733) is (2R,6S)-4-(1,2-benzoxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (2R,6S)-4-(1,2-benzoxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (2R,6S)-4-(1,2-benzoxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1noc2ccccc12.
What is the InChIKey of (2R,6S)-4-(1,2-benzoxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is SYNZXFACXATUHQ-FNSGDYKBSA-N. The full InChI is InChI=1S/C16H12N2O3/c19-15-12-8-5-6-9(7-8)13(12)16(20)18(15)14-10-3-1-2-4-11(10)21-17-14/h1-6,8-9,12-13H,7H2/t8?,9?,12-,13+.
What are the key properties of (2R,6S)-4-(1,2-benzoxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(2R,6S)-4-(1,2-benzoxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 280.28 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-(1,2-benzoxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 59164733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).