[(5R,6S)-5-azido-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate

C13H15N3O2 — CID 10988552

IUPAC[(5R,6S)-5-azido-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate
SMILESCC(=O)O[C@H]1CCCc2ccccc2[C@H]1N=[N+]=[N-]
InChIInChI=1S/C13H15N3O2/c1-9(17)18-12-8-4-6-10-5-2-3-7-11(10)13(12)15-16-14/h2-3,5,7,12-13H,4,6,8H2,1H3/t12-,13+/m0/s1
InChIKeyDOWULDYCHGGNFV-QWHCGFSZSA-N
MW245.28 g/mol
LogP3.31
Rot. Bonds2

About [(5R,6S)-5-azido-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate

[(5R,6S)-5-azido-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate (PubChem CID 10988552) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is [(5R,6S)-5-azido-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate.

Molecular Properties

Compound Name[(5R,6S)-5-azido-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate
PubChem CID10988552
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name[(5R,6S)-5-azido-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate
SMILESCC(=O)O[C@H]1CCCc2ccccc2[C@H]1N=[N+]=[N-]
InChIInChI=1S/C13H15N3O2/c1-9(17)18-12-8-4-6-10-5-2-3-7-11(10)13(12)15-16-14/h2-3,5,7,12-13H,4,6,8H2,1H3/t12-,13+/m0/s1
InChIKeyDOWULDYCHGGNFV-QWHCGFSZSA-N
XLogP3.31
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S)-2-azido-3-phenylcyclohex-3-en-1-yl] acetate
CID 139242894
[(1S,2S)-1-methylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
CID 168894723
(1S,2R)-1-azido-2-(2-methoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 10826537
CID 167645226
CID 167645226
(5-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl) carbamate
CID 134096597
[(1R,9R,13S,14R)-14-acetyloxy-13-tricyclo[7.4.1.02,7]tetradeca-2,4,6-trienyl] acetate
CID 10804321
[(5R,6R)-6-azido-5,6-dihydro-1,10-phenanthrolin-5-yl] acetate
CID 102390884
[(E)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethenyl] acetate
CID 68843407
1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanol
CID 63247593
1,2,3,4-tetrahydronaphthalen-1-ol
CID 10723
[(5R,10R)-5-acetyloxy-5,6,7,8,9,10-hexahydrobenzo[8]annulen-10-yl] acetate
CID 102118384
(1R,2R)-1-azido-2-iodo-2,3-dihydro-1H-indene
CID 100942172

Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-5-azido-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate?
The IUPAC name of [(5R,6S)-5-azido-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate (CID 10988552) is [(5R,6S)-5-azido-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate.
What is the SMILES notation for [(5R,6S)-5-azido-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate?
The canonical SMILES for [(5R,6S)-5-azido-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate is CC(=O)O[C@H]1CCCc2ccccc2[C@H]1N=[N+]=[N-].
What is the InChIKey of [(5R,6S)-5-azido-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate?
The InChIKey is DOWULDYCHGGNFV-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9(17)18-12-8-4-6-10-5-2-3-7-11(10)13(12)15-16-14/h2-3,5,7,12-13H,4,6,8H2,1H3/t12-,13+/m0/s1.
What are the key properties of [(5R,6S)-5-azido-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate?
[(5R,6S)-5-azido-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate has a molecular weight of 245.28 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-5-azido-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate is sourced from PubChem (CID 10988552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).