(1R,5S,6S,7S)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbaldehyde

C15H12ClNO3 — CID 90169032

IUPAC(1R,5S,6S,7S)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbaldehyde
SMILESO=C[C@@H]1[C@@H]2C=C[C@@]3(CN(c4cccc(Cl)c4)C(=O)[C@@H]13)O2
InChIInChI=1S/C15H12ClNO3/c16-9-2-1-3-10(6-9)17-8-15-5-4-12(20-15)11(7-18)13(15)14(17)19/h1-7,11-13H,8H2/t11-,12+,13-,15+/m1/s1
InChIKeyQDOOZGYXFNBXJS-COMQUAJESA-N
MW289.72 g/mol
LogP1.83
Rot. Bonds2

About (1R,5S,6S,7S)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbaldehyde

(1R,5S,6S,7S)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbaldehyde (PubChem CID 90169032) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is (1R,5S,6S,7S)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbaldehyde.

Molecular Properties

Compound Name(1R,5S,6S,7S)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbaldehyde
PubChem CID90169032
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC Name(1R,5S,6S,7S)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbaldehyde
SMILESO=C[C@@H]1[C@@H]2C=C[C@@]3(CN(c4cccc(Cl)c4)C(=O)[C@@H]13)O2
InChIInChI=1S/C15H12ClNO3/c16-9-2-1-3-10(6-9)17-8-15-5-4-12(20-15)11(7-18)13(15)14(17)19/h1-7,11-13H,8H2/t11-,12+,13-,15+/m1/s1
InChIKeyQDOOZGYXFNBXJS-COMQUAJESA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,7S)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbaldehyde?
The IUPAC name of (1R,5S,6S,7S)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbaldehyde (CID 90169032) is (1R,5S,6S,7S)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbaldehyde.
What is the SMILES notation for (1R,5S,6S,7S)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbaldehyde?
The canonical SMILES for (1R,5S,6S,7S)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbaldehyde is O=C[C@@H]1[C@@H]2C=C[C@@]3(CN(c4cccc(Cl)c4)C(=O)[C@@H]13)O2.
What is the InChIKey of (1R,5S,6S,7S)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbaldehyde?
The InChIKey is QDOOZGYXFNBXJS-COMQUAJESA-N. The full InChI is InChI=1S/C15H12ClNO3/c16-9-2-1-3-10(6-9)17-8-15-5-4-12(20-15)11(7-18)13(15)14(17)19/h1-7,11-13H,8H2/t11-,12+,13-,15+/m1/s1.
What are the key properties of (1R,5S,6S,7S)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbaldehyde?
(1R,5S,6S,7S)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbaldehyde has a molecular weight of 289.72 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,7S)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbaldehyde is sourced from PubChem (CID 90169032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).