(3R)-3-azido-3-[(1S)-1-hydroxypropyl]-2H-chromen-4-one

C12H13N3O3 — CID 101157860

IUPAC(3R)-3-azido-3-[(1S)-1-hydroxypropyl]-2H-chromen-4-one
SMILESCC[C@H](O)[C@]1(N=[N+]=[N-])COc2ccccc2C1=O
InChIInChI=1S/C12H13N3O3/c1-2-10(16)12(14-15-13)7-18-9-6-4-3-5-8(9)11(12)17/h3-6,10,16H,2,7H2,1H3/t10-,12+/m0/s1
InChIKeyKKPLVOHOBWBQGI-CMPLNLGQSA-N
MW247.25 g/mol
LogP2.08
Rot. Bonds3

About (3R)-3-azido-3-[(1S)-1-hydroxypropyl]-2H-chromen-4-one

(3R)-3-azido-3-[(1S)-1-hydroxypropyl]-2H-chromen-4-one (PubChem CID 101157860) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is (3R)-3-azido-3-[(1S)-1-hydroxypropyl]-2H-chromen-4-one.

Molecular Properties

Compound Name(3R)-3-azido-3-[(1S)-1-hydroxypropyl]-2H-chromen-4-one
PubChem CID101157860
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name(3R)-3-azido-3-[(1S)-1-hydroxypropyl]-2H-chromen-4-one
SMILESCC[C@H](O)[C@]1(N=[N+]=[N-])COc2ccccc2C1=O
InChIInChI=1S/C12H13N3O3/c1-2-10(16)12(14-15-13)7-18-9-6-4-3-5-8(9)11(12)17/h3-6,10,16H,2,7H2,1H3/t10-,12+/m0/s1
InChIKeyKKPLVOHOBWBQGI-CMPLNLGQSA-N
XLogP2.08
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-azido-3-[(1S)-1-hydroxypropyl]-2H-chromen-4-one?
The IUPAC name of (3R)-3-azido-3-[(1S)-1-hydroxypropyl]-2H-chromen-4-one (CID 101157860) is (3R)-3-azido-3-[(1S)-1-hydroxypropyl]-2H-chromen-4-one.
What is the SMILES notation for (3R)-3-azido-3-[(1S)-1-hydroxypropyl]-2H-chromen-4-one?
The canonical SMILES for (3R)-3-azido-3-[(1S)-1-hydroxypropyl]-2H-chromen-4-one is CC[C@H](O)[C@]1(N=[N+]=[N-])COc2ccccc2C1=O.
What is the InChIKey of (3R)-3-azido-3-[(1S)-1-hydroxypropyl]-2H-chromen-4-one?
The InChIKey is KKPLVOHOBWBQGI-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-10(16)12(14-15-13)7-18-9-6-4-3-5-8(9)11(12)17/h3-6,10,16H,2,7H2,1H3/t10-,12+/m0/s1.
What are the key properties of (3R)-3-azido-3-[(1S)-1-hydroxypropyl]-2H-chromen-4-one?
(3R)-3-azido-3-[(1S)-1-hydroxypropyl]-2H-chromen-4-one has a molecular weight of 247.25 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-azido-3-[(1S)-1-hydroxypropyl]-2H-chromen-4-one is sourced from PubChem (CID 101157860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).