1,2-dimethyl-1H-2-benzoborol-3-one

C10H11BO — CID 163493162

IUPAC1,2-dimethyl-1H-2-benzoborol-3-one
SMILESCB1C(=O)c2ccccc2C1C
InChIInChI=1S/C10H11BO/c1-7-8-5-3-4-6-9(8)10(12)11(7)2/h3-7H,1-2H3
InChIKeyCOJFNNKRCQEXTL-UHFFFAOYSA-N
MW158.01 g/mol
LogP2.19
Rot. Bonds

About 1,2-dimethyl-1H-2-benzoborol-3-one

1,2-dimethyl-1H-2-benzoborol-3-one (PubChem CID 163493162) has the molecular formula C10H11BO and a molecular weight of 158.01 g/mol. Its IUPAC name is 1,2-dimethyl-1H-2-benzoborol-3-one.

Molecular Properties

Compound Name1,2-dimethyl-1H-2-benzoborol-3-one
PubChem CID163493162
Molecular FormulaC10H11BO
Molecular Weight158.01 g/mol
Exact Mass158.09
IUPAC Name1,2-dimethyl-1H-2-benzoborol-3-one
SMILESCB1C(=O)c2ccccc2C1C
InChIInChI=1S/C10H11BO/c1-7-8-5-3-4-6-9(8)10(12)11(7)2/h3-7H,1-2H3
InChIKeyCOJFNNKRCQEXTL-UHFFFAOYSA-N
XLogP2.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.01
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1,2-dimethyl-1H-2-benzoborol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-difluoro-3-methyl-3H-inden-1-one
CID 130383048
3,4-dimethyl-3,4-dihydronaphthalene-1,2-dione
CID 123539501
3-chloro-2-methyl-2,3-dihydroinden-1-one
CID 14291532
(2R,3R)-3-hydroxy-2-methyl-2,3-dihydroinden-1-one
CID 10534997
(1S,3R)-1,2,3-trimethyl-2,3-dihydro-1H-indene
CID 58834632
9-deuterio-9-methylfluorene
CID 169301704
(3S,4S)-3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one
CID 124583389
3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one
CID 59874658
1-methyl-3-propan-2-yl-1H-isothiochromen-4-one
CID 105356432
anthracene-9,10-dione;propane
CID 162068050
3-methyl-2-phenyl-3H-isoindol-1-one
CID 77321991
2-diazo-3-methyl-3H-inden-1-one
CID 575466

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1H-2-benzoborol-3-one?
The IUPAC name of 1,2-dimethyl-1H-2-benzoborol-3-one (CID 163493162) is 1,2-dimethyl-1H-2-benzoborol-3-one.
What is the SMILES notation for 1,2-dimethyl-1H-2-benzoborol-3-one?
The canonical SMILES for 1,2-dimethyl-1H-2-benzoborol-3-one is CB1C(=O)c2ccccc2C1C.
What is the InChIKey of 1,2-dimethyl-1H-2-benzoborol-3-one?
The InChIKey is COJFNNKRCQEXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BO/c1-7-8-5-3-4-6-9(8)10(12)11(7)2/h3-7H,1-2H3.
What are the key properties of 1,2-dimethyl-1H-2-benzoborol-3-one?
1,2-dimethyl-1H-2-benzoborol-3-one has a molecular weight of 158.01 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1H-2-benzoborol-3-one is sourced from PubChem (CID 163493162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).