2-(2-azidoethyl)-2-methyl-3H-inden-1-one

C12H13N3O — CID 59542335

IUPAC2-(2-azidoethyl)-2-methyl-3H-inden-1-one
SMILESCC1(CCN=[N+]=[N-])Cc2ccccc2C1=O
InChIInChI=1S/C12H13N3O/c1-12(6-7-14-15-13)8-9-4-2-3-5-10(9)11(12)16/h2-5H,6-8H2,1H3
InChIKeyQQKUXWLUZXKHTI-UHFFFAOYSA-N
MW215.26 g/mol
LogP3.13
Rot. Bonds3

About 2-(2-azidoethyl)-2-methyl-3H-inden-1-one

2-(2-azidoethyl)-2-methyl-3H-inden-1-one (PubChem CID 59542335) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 2-(2-azidoethyl)-2-methyl-3H-inden-1-one.

Molecular Properties

Compound Name2-(2-azidoethyl)-2-methyl-3H-inden-1-one
PubChem CID59542335
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name2-(2-azidoethyl)-2-methyl-3H-inden-1-one
SMILESCC1(CCN=[N+]=[N-])Cc2ccccc2C1=O
InChIInChI=1S/C12H13N3O/c1-12(6-7-14-15-13)8-9-4-2-3-5-10(9)11(12)16/h2-5H,6-8H2,1H3
InChIKeyQQKUXWLUZXKHTI-UHFFFAOYSA-N
XLogP3.13
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-(2,2-dimethylpropyl)-2-methyl-3H-inden-1-one
CID 141404738
2-(2-methyl-3-oxo-1H-inden-2-yl)acetonitrile
CID 122218044
2-azido-2-fluoro-3H-inden-1-one
CID 176914009
2-methyl-2-nitroso-3H-inden-1-one
CID 86209895
(2S)-2-azido-2-[(1R)-1-hydroxyethyl]-3H-inden-1-one
CID 10353290
ethyl 6-(2-methyl-3-oxo-1H-inden-2-yl)hex-2-ynoate
CID 102588969
2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one
CID 11344499
(2S)-2-methyl-2-prop-2-enyl-3,4-dihydronaphthalen-1-one
CID 45096682
2-(2-hydroxyethyl)-2,6-dimethyl-3H-inden-1-one
CID 58951213
2-(methoxymethyl)-2-propyl-3H-inden-1-one
CID 85221992
2-[difluoro(iodo)methyl]-2-methyl-3H-inden-1-one
CID 46831315
2,2-diethoxy-3H-inden-1-one
CID 11557601

Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethyl)-2-methyl-3H-inden-1-one?
The IUPAC name of 2-(2-azidoethyl)-2-methyl-3H-inden-1-one (CID 59542335) is 2-(2-azidoethyl)-2-methyl-3H-inden-1-one.
What is the SMILES notation for 2-(2-azidoethyl)-2-methyl-3H-inden-1-one?
The canonical SMILES for 2-(2-azidoethyl)-2-methyl-3H-inden-1-one is CC1(CCN=[N+]=[N-])Cc2ccccc2C1=O.
What is the InChIKey of 2-(2-azidoethyl)-2-methyl-3H-inden-1-one?
The InChIKey is QQKUXWLUZXKHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-12(6-7-14-15-13)8-9-4-2-3-5-10(9)11(12)16/h2-5H,6-8H2,1H3.
What are the key properties of 2-(2-azidoethyl)-2-methyl-3H-inden-1-one?
2-(2-azidoethyl)-2-methyl-3H-inden-1-one has a molecular weight of 215.26 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethyl)-2-methyl-3H-inden-1-one is sourced from PubChem (CID 59542335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).