1-azido-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one

C10H13N3O — CID 85106774

IUPAC1-azido-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC12CCC(=O)C=C1CCC2N=[N+]=[N-]
InChIInChI=1S/C10H13N3O/c1-10-5-4-8(14)6-7(10)2-3-9(10)12-13-11/h6,9H,2-5H2,1H3
InChIKeyQIBNETNQMPYTRZ-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.75
Rot. Bonds1

About 1-azido-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one

1-azido-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 85106774) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-azido-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name1-azido-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID85106774
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name1-azido-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC12CCC(=O)C=C1CCC2N=[N+]=[N-]
InChIInChI=1S/C10H13N3O/c1-10-5-4-8(14)6-7(10)2-3-9(10)12-13-11/h6,9H,2-5H2,1H3
InChIKeyQIBNETNQMPYTRZ-UHFFFAOYSA-N
XLogP2.75
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.75
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

(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
(1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 101484250
(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile
CID 10419691
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 12704992
(8S,9R,10R,13R,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 57440560
(10R)-10,17-dimethyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 135018372
(4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one
CID 11900315
(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
CID 13033871
(8R,9S,10R,13S,14S,16S,17S)-16-chloro-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 99574603
(10S,13R,17E)-17-ethylidene-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 118179615

Frequently Asked Questions

What is the IUPAC name of 1-azido-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of 1-azido-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one (CID 85106774) is 1-azido-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for 1-azido-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for 1-azido-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one is CC12CCC(=O)C=C1CCC2N=[N+]=[N-].
What is the InChIKey of 1-azido-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is QIBNETNQMPYTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-10-5-4-8(14)6-7(10)2-3-9(10)12-13-11/h6,9H,2-5H2,1H3.
What are the key properties of 1-azido-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
1-azido-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 191.23 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 85106774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).