CID 174042722

C8H6B2Cl2O — CID 174042722

IUPAC—
SMILES[B]C([B])(O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C8H6B2Cl2O/c9-8(10,13)4-5-6(11)2-1-3-7(5)12/h1-3,13H,4H2
InChIKeyFPVSCSMZPBBPKH-UHFFFAOYSA-N
MW210.67 g/mol
LogP1.52
Rot. Bonds2

About CID 174042722

CID 174042722 (PubChem CID 174042722) has the molecular formula C8H6B2Cl2O and a molecular weight of 210.67 g/mol.

Molecular Properties

Compound NameCID 174042722
PubChem CID174042722
Molecular FormulaC8H6B2Cl2O
Molecular Weight210.67 g/mol
Exact Mass210.00
IUPAC Name—
SMILES[B]C([B])(O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C8H6B2Cl2O/c9-8(10,13)4-5-6(11)2-1-3-7(5)12/h1-3,13H,4H2
InChIKeyFPVSCSMZPBBPKH-UHFFFAOYSA-N
XLogP1.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.67
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(tert-butylamino)-3-(2,6-dichlorophenyl)-2-methylpropan-2-ol
CID 66038942
2-(4-bromo-2-chlorophenyl)-1-(2,6-dichlorophenyl)propan-2-ol
CID 82779284
1,3-dichloro-2-[(2,6-dichlorophenyl)methylselanylmethyl]benzene
CID 139083206
1-chloro-2-(2,2-dimethylpropyl)-3-methylbenzene
CID 118259234
3-(2,6-dichlorophenyl)-2,2-dimethylpropan-1-amine
CID 62739420
1-(2,6-dichlorophenyl)-3-(2-fluorophenyl)-2-methylpropan-2-ol
CID 114832731
1-(2,6-dichlorophenyl)-2-(2-methoxyphenyl)propan-2-ol
CID 65144676
2-[2-(bromomethyl)-2-ethylbutyl]-1,3-dichlorobenzene
CID 66048495
(2,6-dichlorophenyl)methylcarbamic acid
CID 77230594
2-[(2,6-dichlorophenyl)methyl]-2-fluoro-3,3-dimethylbutan-1-amine
CID 112566590
N'-amino-2-(2,6-dichlorophenyl)ethanimidamide
CID 76923044
1-[(2,6-dichlorophenyl)methyl]pyrrole
CID 63811760

Frequently Asked Questions

What is the IUPAC name of CID 174042722?
The IUPAC name of CID 174042722 (CID 174042722) is not available.
What is the SMILES notation for CID 174042722?
The canonical SMILES for CID 174042722 is [B]C([B])(O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of CID 174042722?
The InChIKey is FPVSCSMZPBBPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6B2Cl2O/c9-8(10,13)4-5-6(11)2-1-3-7(5)12/h1-3,13H,4H2.
What are the key properties of CID 174042722?
CID 174042722 has a molecular weight of 210.67 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174042722 is sourced from PubChem (CID 174042722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).