(3S,4S)-4-azido-3-phenyl-3,4-dihydroisochromen-1-one

C15H11N3O2 — CID 57331975

IUPAC(3S,4S)-4-azido-3-phenyl-3,4-dihydroisochromen-1-one
SMILES[N-]=[N+]=N[C@H]1c2ccccc2C(=O)O[C@H]1c1ccccc1
InChIInChI=1S/C15H11N3O2/c16-18-17-13-11-8-4-5-9-12(11)15(19)20-14(13)10-6-2-1-3-7-10/h1-9,13-14H/t13-,14-/m0/s1
InChIKeyVQHMQUOLPBPMKW-KBPBESRZSA-N
MW265.27 g/mol
LogP3.95
Rot. Bonds2

About (3S,4S)-4-azido-3-phenyl-3,4-dihydroisochromen-1-one

(3S,4S)-4-azido-3-phenyl-3,4-dihydroisochromen-1-one (PubChem CID 57331975) has the molecular formula C15H11N3O2 and a molecular weight of 265.27 g/mol. Its IUPAC name is (3S,4S)-4-azido-3-phenyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S,4S)-4-azido-3-phenyl-3,4-dihydroisochromen-1-one
PubChem CID57331975
Molecular FormulaC15H11N3O2
Molecular Weight265.27 g/mol
Exact Mass265.09
IUPAC Name(3S,4S)-4-azido-3-phenyl-3,4-dihydroisochromen-1-one
SMILES[N-]=[N+]=N[C@H]1c2ccccc2C(=O)O[C@H]1c1ccccc1
InChIInChI=1S/C15H11N3O2/c16-18-17-13-11-8-4-5-9-12(11)15(19)20-14(13)10-6-2-1-3-7-10/h1-9,13-14H/t13-,14-/m0/s1
InChIKeyVQHMQUOLPBPMKW-KBPBESRZSA-N
XLogP3.95
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 53.95
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

(3S)-3-phenyl-3H-2-benzofuran-1-one
CID 725855
(4R,5S)-4-azido-5-phenyloxolan-2-one
CID 10867402
(4aR,7R,7aR)-7-azido-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 102078205
(3R,4S)-4-(4-methylphenyl)sulfanyl-3-phenyl-3,4-dihydroisochromen-1-one
CID 164670090
(1R,2R,3S)-1-azido-3-phenyl-2,3-dihydro-1H-inden-2-ol
CID 135022263
[(3S,4S)-1-oxo-3-phenyl-3,4-dihydroisochromen-4-yl] acetate
CID 57331974
(2R,3S)-2,3-diazido-2,3-dihydro-1-benzofuran
CID 71390027
5-azido-2-phenyl-1,3-dioxane
CID 59511058
2-azidoindene-1,3-dione
CID 154444714
(3S,5S)-3-azido-5-phenyloxolan-2-one
CID 102451787
(1aR,6S,6aS)-6-azido-6,6a-dihydro-1aH-indeno[1,2-b]oxirene
CID 10442175
6,13-diazido-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene-5,12-diol
CID 12884697

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-azido-3-phenyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S,4S)-4-azido-3-phenyl-3,4-dihydroisochromen-1-one (CID 57331975) is (3S,4S)-4-azido-3-phenyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S,4S)-4-azido-3-phenyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S,4S)-4-azido-3-phenyl-3,4-dihydroisochromen-1-one is [N-]=[N+]=N[C@H]1c2ccccc2C(=O)O[C@H]1c1ccccc1.
What is the InChIKey of (3S,4S)-4-azido-3-phenyl-3,4-dihydroisochromen-1-one?
The InChIKey is VQHMQUOLPBPMKW-KBPBESRZSA-N. The full InChI is InChI=1S/C15H11N3O2/c16-18-17-13-11-8-4-5-9-12(11)15(19)20-14(13)10-6-2-1-3-7-10/h1-9,13-14H/t13-,14-/m0/s1.
What are the key properties of (3S,4S)-4-azido-3-phenyl-3,4-dihydroisochromen-1-one?
(3S,4S)-4-azido-3-phenyl-3,4-dihydroisochromen-1-one has a molecular weight of 265.27 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-azido-3-phenyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 57331975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).