(2-chloro-5-methyl-6-propan-2-yl-3-pyridinyl)boronic acid

C9H13BClNO2 — CID 53441714

IUPAC(2-chloro-5-methyl-6-propan-2-yl-3-pyridinyl)boronic acid
SMILESCc1cc(B(O)O)c(Cl)nc1C(C)C
InChIInChI=1S/C9H13BClNO2/c1-5(2)8-6(3)4-7(10(13)14)9(11)12-8/h4-5,13-14H,1-3H3
InChIKeyWBVPNMYCHURROL-UHFFFAOYSA-N
MW213.47 g/mol
LogP0.85
Rot. Bonds2

About (2-chloro-5-methyl-6-propan-2-yl-3-pyridinyl)boronic acid

(2-chloro-5-methyl-6-propan-2-yl-3-pyridinyl)boronic acid (PubChem CID 53441714) has the molecular formula C9H13BClNO2 and a molecular weight of 213.47 g/mol. Its IUPAC name is (2-chloro-5-methyl-6-propan-2-yl-3-pyridinyl)boronic acid.

Molecular Properties

Compound Name(2-chloro-5-methyl-6-propan-2-yl-3-pyridinyl)boronic acid
PubChem CID53441714
Molecular FormulaC9H13BClNO2
Molecular Weight213.47 g/mol
Exact Mass213.07
IUPAC Name(2-chloro-5-methyl-6-propan-2-yl-3-pyridinyl)boronic acid
SMILESCc1cc(B(O)O)c(Cl)nc1C(C)C
InChIInChI=1S/C9H13BClNO2/c1-5(2)8-6(3)4-7(10(13)14)9(11)12-8/h4-5,13-14H,1-3H3
InChIKeyWBVPNMYCHURROL-UHFFFAOYSA-N
XLogP0.85
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.47
LogP ≤ 50.85
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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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methyl-6-propan-2-yl-3-pyridinyl)boronic acid?
The IUPAC name of (2-chloro-5-methyl-6-propan-2-yl-3-pyridinyl)boronic acid (CID 53441714) is (2-chloro-5-methyl-6-propan-2-yl-3-pyridinyl)boronic acid.
What is the SMILES notation for (2-chloro-5-methyl-6-propan-2-yl-3-pyridinyl)boronic acid?
The canonical SMILES for (2-chloro-5-methyl-6-propan-2-yl-3-pyridinyl)boronic acid is Cc1cc(B(O)O)c(Cl)nc1C(C)C.
What is the InChIKey of (2-chloro-5-methyl-6-propan-2-yl-3-pyridinyl)boronic acid?
The InChIKey is WBVPNMYCHURROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BClNO2/c1-5(2)8-6(3)4-7(10(13)14)9(11)12-8/h4-5,13-14H,1-3H3.
What are the key properties of (2-chloro-5-methyl-6-propan-2-yl-3-pyridinyl)boronic acid?
(2-chloro-5-methyl-6-propan-2-yl-3-pyridinyl)boronic acid has a molecular weight of 213.47 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methyl-6-propan-2-yl-3-pyridinyl)boronic acid is sourced from PubChem (CID 53441714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).