(2-chloro-3,6-dimethyl-4-pyridinyl)boronic acid

C7H9BClNO2 — CID 91046478

IUPAC(2-chloro-3,6-dimethyl-4-pyridinyl)boronic acid
SMILESCc1cc(B(O)O)c(C)c(Cl)n1
InChIInChI=1S/C7H9BClNO2/c1-4-3-6(8(11)12)5(2)7(9)10-4/h3,11-12H,1-2H3
InChIKeyZMCPZHPWCDTWFO-UHFFFAOYSA-N
MW185.42 g/mol
LogP0.03
Rot. Bonds1

About (2-chloro-3,6-dimethyl-4-pyridinyl)boronic acid

(2-chloro-3,6-dimethyl-4-pyridinyl)boronic acid (PubChem CID 91046478) has the molecular formula C7H9BClNO2 and a molecular weight of 185.42 g/mol. Its IUPAC name is (2-chloro-3,6-dimethyl-4-pyridinyl)boronic acid.

Molecular Properties

Compound Name(2-chloro-3,6-dimethyl-4-pyridinyl)boronic acid
PubChem CID91046478
Molecular FormulaC7H9BClNO2
Molecular Weight185.42 g/mol
Exact Mass185.04
IUPAC Name(2-chloro-3,6-dimethyl-4-pyridinyl)boronic acid
SMILESCc1cc(B(O)O)c(C)c(Cl)n1
InChIInChI=1S/C7H9BClNO2/c1-4-3-6(8(11)12)5(2)7(9)10-4/h3,11-12H,1-2H3
InChIKeyZMCPZHPWCDTWFO-UHFFFAOYSA-N
XLogP0.03
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.42
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3,4,6-trimethylpyridine
CID 19867372
(7-chloro-2,8-dimethylquinolin-4-yl)boronic acid
CID 75485966
(2-chloro-5-methyl-6-propan-2-yl-3-pyridinyl)boronic acid
CID 53441714
1,7-dichloro-3-methylisoquinoline
CID 21388033
2-chloro-4,6-dimethylpyrimidine
CID 20550
5-chloro-2,6,7-trimethylpyrazolo[1,5-a]pyrimidine
CID 88968275
1-chloro-3,5-dimethylisoquinoline
CID 88921604
1,6-dichloro-3,5-dimethylisoquinoline
CID 114517523
2-chloro-4-(difluoromethyl)-6-methylpyridine-3-carboxylic acid
CID 118996276
3-tert-butyl-2,4-dichloro-6-methylpyridine
CID 59866073
(5-chloro-2-methoxy-6-methyl-3-pyridinyl)boronic acid
CID 91658787
methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 50903563

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3,6-dimethyl-4-pyridinyl)boronic acid?
The IUPAC name of (2-chloro-3,6-dimethyl-4-pyridinyl)boronic acid (CID 91046478) is (2-chloro-3,6-dimethyl-4-pyridinyl)boronic acid.
What is the SMILES notation for (2-chloro-3,6-dimethyl-4-pyridinyl)boronic acid?
The canonical SMILES for (2-chloro-3,6-dimethyl-4-pyridinyl)boronic acid is Cc1cc(B(O)O)c(C)c(Cl)n1.
What is the InChIKey of (2-chloro-3,6-dimethyl-4-pyridinyl)boronic acid?
The InChIKey is ZMCPZHPWCDTWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BClNO2/c1-4-3-6(8(11)12)5(2)7(9)10-4/h3,11-12H,1-2H3.
What are the key properties of (2-chloro-3,6-dimethyl-4-pyridinyl)boronic acid?
(2-chloro-3,6-dimethyl-4-pyridinyl)boronic acid has a molecular weight of 185.42 g/mol, XLogP of 0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3,6-dimethyl-4-pyridinyl)boronic acid is sourced from PubChem (CID 91046478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).