5-methylboranylidene-2,3,3a,7a-tetrahydro-1H-indol-4-one

C9H12BNO — CID 123441807

IUPAC5-methylboranylidene-2,3,3a,7a-tetrahydro-1H-indol-4-one
SMILESC/B=C1\C=CC2NCCC2C1=O
InChIInChI=1S/C9H12BNO/c1-10-7-2-3-8-6(9(7)12)4-5-11-8/h2-3,6,8,11H,4-5H2,1H3
InChIKeyQAUHPOYENLBMOX-UHFFFAOYSA-N
MW161.01 g/mol
LogP0.03
Rot. Bonds

About 5-methylboranylidene-2,3,3a,7a-tetrahydro-1H-indol-4-one

5-methylboranylidene-2,3,3a,7a-tetrahydro-1H-indol-4-one (PubChem CID 123441807) has the molecular formula C9H12BNO and a molecular weight of 161.01 g/mol. Its IUPAC name is 5-methylboranylidene-2,3,3a,7a-tetrahydro-1H-indol-4-one.

Molecular Properties

Compound Name5-methylboranylidene-2,3,3a,7a-tetrahydro-1H-indol-4-one
PubChem CID123441807
Molecular FormulaC9H12BNO
Molecular Weight161.01 g/mol
Exact Mass161.10
IUPAC Name5-methylboranylidene-2,3,3a,7a-tetrahydro-1H-indol-4-one
SMILESC/B=C1\C=CC2NCCC2C1=O
InChIInChI=1S/C9H12BNO/c1-10-7-2-3-8-6(9(7)12)4-5-11-8/h2-3,6,8,11H,4-5H2,1H3
InChIKeyQAUHPOYENLBMOX-UHFFFAOYSA-N
XLogP0.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.01
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylboranylidene-2,3,3a,7a-tetrahydro-1H-indol-4-one?
The IUPAC name of 5-methylboranylidene-2,3,3a,7a-tetrahydro-1H-indol-4-one (CID 123441807) is 5-methylboranylidene-2,3,3a,7a-tetrahydro-1H-indol-4-one.
What is the SMILES notation for 5-methylboranylidene-2,3,3a,7a-tetrahydro-1H-indol-4-one?
The canonical SMILES for 5-methylboranylidene-2,3,3a,7a-tetrahydro-1H-indol-4-one is C/B=C1\C=CC2NCCC2C1=O.
What is the InChIKey of 5-methylboranylidene-2,3,3a,7a-tetrahydro-1H-indol-4-one?
The InChIKey is QAUHPOYENLBMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BNO/c1-10-7-2-3-8-6(9(7)12)4-5-11-8/h2-3,6,8,11H,4-5H2,1H3.
What are the key properties of 5-methylboranylidene-2,3,3a,7a-tetrahydro-1H-indol-4-one?
5-methylboranylidene-2,3,3a,7a-tetrahydro-1H-indol-4-one has a molecular weight of 161.01 g/mol, XLogP of 0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylboranylidene-2,3,3a,7a-tetrahydro-1H-indol-4-one is sourced from PubChem (CID 123441807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).