4-(4-azido-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one

C13H15N3O3 — CID 171879660

IUPAC4-(4-azido-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one
SMILES[N-]=[N+]=NCCC(O)C(O)c1cccc2c1CCC2=O
InChIInChI=1S/C13H15N3O3/c14-16-15-7-6-12(18)13(19)10-3-1-2-9-8(10)4-5-11(9)17/h1-3,12-13,18-19H,4-7H2
InChIKeyLGWWDRYPLLWVCK-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.91
Rot. Bonds5

About 4-(4-azido-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one

4-(4-azido-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one (PubChem CID 171879660) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-(4-azido-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-(4-azido-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one
PubChem CID171879660
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-(4-azido-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one
SMILES[N-]=[N+]=NCCC(O)C(O)c1cccc2c1CCC2=O
InChIInChI=1S/C13H15N3O3/c14-16-15-7-6-12(18)13(19)10-3-1-2-9-8(10)4-5-11(9)17/h1-3,12-13,18-19H,4-7H2
InChIKeyLGWWDRYPLLWVCK-UHFFFAOYSA-N
XLogP1.91
TPSA106.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.91
H-Bond Donors ≤ 52
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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Related Compounds

3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-4-yl)butanenitrile
CID 171901161
4-azido-1-(2,3-dimethylphenyl)butane-1,2-diol
CID 171879020
2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoic acid
CID 170824156
4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol
CID 171879302
4-azido-1-(2-azidophenyl)butane-1,2-diol
CID 171879603
methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate
CID 171864253
methyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate
CID 171880038
4-azido-1-(3-bromophenyl)butane-1,2-diol
CID 171880515
2-(4-azido-1,2-dihydroxybutyl)-5-hydroxybenzaldehyde
CID 171879326
2-(4-azido-1,2-dihydroxybutyl)-4-chlorobenzaldehyde
CID 171879348
2-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile
CID 171879502
2-(1-oxo-2,3-dihydroinden-4-yl)propanamide
CID 57115120

Frequently Asked Questions

What is the IUPAC name of 4-(4-azido-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one?
The IUPAC name of 4-(4-azido-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one (CID 171879660) is 4-(4-azido-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-(4-azido-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 4-(4-azido-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one is [N-]=[N+]=NCCC(O)C(O)c1cccc2c1CCC2=O.
What is the InChIKey of 4-(4-azido-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one?
The InChIKey is LGWWDRYPLLWVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c14-16-15-7-6-12(18)13(19)10-3-1-2-9-8(10)4-5-11(9)17/h1-3,12-13,18-19H,4-7H2.
What are the key properties of 4-(4-azido-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one?
4-(4-azido-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one has a molecular weight of 261.28 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-azido-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 171879660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).