CID 163274301

C12H12BClO2 — CID 163274301

IUPAC—
SMILES[B]CC(=O)OC1(C)Cc2ccc(Cl)cc2C1
InChIInChI=1S/C12H12BClO2/c1-12(16-11(15)7-13)5-8-2-3-10(14)4-9(8)6-12/h2-4H,5-7H2,1H3
InChIKeyAUCDIMZLLOGMCV-UHFFFAOYSA-N
MW234.49 g/mol
LogP2.33
Rot. Bonds2

About CID 163274301

CID 163274301 (PubChem CID 163274301) has the molecular formula C12H12BClO2 and a molecular weight of 234.49 g/mol.

Molecular Properties

Compound NameCID 163274301
PubChem CID163274301
Molecular FormulaC12H12BClO2
Molecular Weight234.49 g/mol
Exact Mass234.06
IUPAC Name—
SMILES[B]CC(=O)OC1(C)Cc2ccc(Cl)cc2C1
InChIInChI=1S/C12H12BClO2/c1-12(16-11(15)7-13)5-8-2-3-10(14)4-9(8)6-12/h2-4H,5-7H2,1H3
InChIKeyAUCDIMZLLOGMCV-UHFFFAOYSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.49
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 163274301 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

Methyl 5-chloroindane-2-carboxylate
CID 19384695
Methyl 5-chloro-1-fluoro-2,3-dihydroindene-1-carboxylate
CID 176345013
Ethyl 6-chloro-2,3-dihydro-1H-indene-1-carboxylate
CID 12318482
methyl 5-chloro-2,3-dihydro-1H-indene-1-carboxylate
CID 13840000
ethyl 5-chloro-2,3-dihydro-1H-indene-1-carboxylate
CID 18342393
Methyl 6-chloro-2,3-dihydro-1H-indene-1-carboxylate
CID 72710322
methyl (1R)-5-chloro-2,3-dihydro-1H-indene-1-carboxylate
CID 130367546
Methyl 5-chloro-1-methyl-2,3-dihydroindene-1-carboxylate
CID 132015499
Methyl 6-chloro-1-methyl-2,3-dihydroindene-1-carboxylate
CID 132015538
(6-chloro-2,3-dihydro-1H-inden-1-yl) acetate
CID 141038588
Methyl 6-chloro-3-(oxomethylidene)-1,2-dihydroindene-2-carboxylate
CID 141080952
5-chloro-2-methoxy-2,3-dihydro-1H-indene
CID 141376286

Frequently Asked Questions

What is the IUPAC name of CID 163274301?
The IUPAC name of CID 163274301 (CID 163274301) is not available.
What is the SMILES notation for CID 163274301?
The canonical SMILES for CID 163274301 is [B]CC(=O)OC1(C)Cc2ccc(Cl)cc2C1.
What is the InChIKey of CID 163274301?
The InChIKey is AUCDIMZLLOGMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BClO2/c1-12(16-11(15)7-13)5-8-2-3-10(14)4-9(8)6-12/h2-4H,5-7H2,1H3.
What are the key properties of CID 163274301?
CID 163274301 has a molecular weight of 234.49 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163274301 is sourced from PubChem (CID 163274301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).