7-[(3S)-4-azido-3-hydroxybutoxy]chromen-2-one

C13H13N3O4 — CID 101367747

IUPAC7-[(3S)-4-azido-3-hydroxybutoxy]chromen-2-one
SMILES[N-]=[N+]=NC[C@@H](O)CCOc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C13H13N3O4/c14-16-15-8-10(17)5-6-19-11-3-1-9-2-4-13(18)20-12(9)7-11/h1-4,7,10,17H,5-6,8H2/t10-/m0/s1
InChIKeyGBROKSUYXBYXRA-JTQLQIEISA-N
MW275.26 g/mol
LogP2.23
Rot. Bonds6

About 7-[(3S)-4-azido-3-hydroxybutoxy]chromen-2-one

7-[(3S)-4-azido-3-hydroxybutoxy]chromen-2-one (PubChem CID 101367747) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 7-[(3S)-4-azido-3-hydroxybutoxy]chromen-2-one.

Molecular Properties

Compound Name7-[(3S)-4-azido-3-hydroxybutoxy]chromen-2-one
PubChem CID101367747
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name7-[(3S)-4-azido-3-hydroxybutoxy]chromen-2-one
SMILES[N-]=[N+]=NC[C@@H](O)CCOc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C13H13N3O4/c14-16-15-8-10(17)5-6-19-11-3-1-9-2-4-13(18)20-12(9)7-11/h1-4,7,10,17H,5-6,8H2/t10-/m0/s1
InChIKeyGBROKSUYXBYXRA-JTQLQIEISA-N
XLogP2.23
TPSA108.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(3-hydroxyhexoxy)chromen-2-one
CID 102005167
N-[2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl]acetamide
CID 58868501
7-(2-hydroxypentoxy)chromen-2-one
CID 130287251
[2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] prop-2-enoate
CID 90188860
7-(2-aminoethoxy)chromen-2-one
CID 82506816
7-(6-hydroxyhexoxy)chromen-2-one
CID 11369034
7-(8-hydroxyoctoxy)chromen-2-one
CID 11300756
[4-(2-oxochromen-7-yl)oxy-1-phosphonooxybutan-2-yl] dihydrogen phosphate
CID 58868552
7-[2-(3,4-dimethylphenoxy)ethoxy]chromen-2-one
CID 2384022
7-[2-(4-propoxyphenoxy)ethoxy]chromen-2-one
CID 112775413
7-[2-(4-fluorophenoxy)ethoxy]chromen-2-one
CID 7233626
(2R)-2-hydroxy-3-(2-oxochromen-7-yl)oxypropanal
CID 101223869

Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-4-azido-3-hydroxybutoxy]chromen-2-one?
The IUPAC name of 7-[(3S)-4-azido-3-hydroxybutoxy]chromen-2-one (CID 101367747) is 7-[(3S)-4-azido-3-hydroxybutoxy]chromen-2-one.
What is the SMILES notation for 7-[(3S)-4-azido-3-hydroxybutoxy]chromen-2-one?
The canonical SMILES for 7-[(3S)-4-azido-3-hydroxybutoxy]chromen-2-one is [N-]=[N+]=NC[C@@H](O)CCOc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-[(3S)-4-azido-3-hydroxybutoxy]chromen-2-one?
The InChIKey is GBROKSUYXBYXRA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13N3O4/c14-16-15-8-10(17)5-6-19-11-3-1-9-2-4-13(18)20-12(9)7-11/h1-4,7,10,17H,5-6,8H2/t10-/m0/s1.
What are the key properties of 7-[(3S)-4-azido-3-hydroxybutoxy]chromen-2-one?
7-[(3S)-4-azido-3-hydroxybutoxy]chromen-2-one has a molecular weight of 275.26 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-4-azido-3-hydroxybutoxy]chromen-2-one is sourced from PubChem (CID 101367747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).