CID 89009187

C6H4BCl2N — CID 89009187

IUPAC—
SMILES[B]Cc1c(Cl)cncc1Cl
InChIInChI=1S/C6H4BCl2N/c7-1-4-5(8)2-10-3-6(4)9/h2-3H,1H2
InChIKeyJFTXOQRMNVVRTM-UHFFFAOYSA-N
MW171.82 g/mol
LogP2.06
Rot. Bonds1

About CID 89009187

CID 89009187 (PubChem CID 89009187) has the molecular formula C6H4BCl2N and a molecular weight of 171.82 g/mol.

Molecular Properties

Compound NameCID 89009187
PubChem CID89009187
Molecular FormulaC6H4BCl2N
Molecular Weight171.82 g/mol
Exact Mass170.98
IUPAC Name—
SMILES[B]Cc1c(Cl)cncc1Cl
InChIInChI=1S/C6H4BCl2N/c7-1-4-5(8)2-10-3-6(4)9/h2-3H,1H2
InChIKeyJFTXOQRMNVVRTM-UHFFFAOYSA-N
XLogP2.06
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.82
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Chloropyridine
CID 12287
2-Chloro-5-trichloromethylpyridine
CID 50293
2,3-Dichloro-5-(trichloromethyl)pyridine
CID 94647
3,5-Dichloropyridine
CID 17153
2,3,5-Trichloropyridine
CID 27666
2,5-Dichloropyridine
CID 27685
4-Amino-3,5-dichloropyridine
CID 89888
2-Chloro-5-methyl-pyridine
CID 581393
(2-Chloropyridin-4-yl)methanamine
CID 2794167
4-(Chloromethyl)pyridinium chloride
CID 74570
2,3-Dichloro-5-(trifluoromethyl)pyridine
CID 112234
2-Chloro-5-(chloromethyl)pyridine
CID 155479

Frequently Asked Questions

What is the IUPAC name of CID 89009187?
The IUPAC name of CID 89009187 (CID 89009187) is not available.
What is the SMILES notation for CID 89009187?
The canonical SMILES for CID 89009187 is [B]Cc1c(Cl)cncc1Cl.
What is the InChIKey of CID 89009187?
The InChIKey is JFTXOQRMNVVRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BCl2N/c7-1-4-5(8)2-10-3-6(4)9/h2-3H,1H2.
What are the key properties of CID 89009187?
CID 89009187 has a molecular weight of 171.82 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89009187 is sourced from PubChem (CID 89009187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).