(2-bromo-4-chloro-3-pyridinyl)methyl acetate

C8H7BrClNO2 — CID 131319489

IUPAC(2-bromo-4-chloro-3-pyridinyl)methyl acetate
SMILESCC(=O)OCc1c(Cl)ccnc1Br
InChIInChI=1S/C8H7BrClNO2/c1-5(12)13-4-6-7(10)2-3-11-8(6)9/h2-3H,4H2,1H3
InChIKeyOSVDEPNLWOTPFE-UHFFFAOYSA-N
MW264.51 g/mol
LogP2.56
Rot. Bonds2

About (2-bromo-4-chloro-3-pyridinyl)methyl acetate

(2-bromo-4-chloro-3-pyridinyl)methyl acetate (PubChem CID 131319489) has the molecular formula C8H7BrClNO2 and a molecular weight of 264.51 g/mol. Its IUPAC name is (2-bromo-4-chloro-3-pyridinyl)methyl acetate.

Molecular Properties

Compound Name(2-bromo-4-chloro-3-pyridinyl)methyl acetate
PubChem CID131319489
Molecular FormulaC8H7BrClNO2
Molecular Weight264.51 g/mol
Exact Mass262.93
IUPAC Name(2-bromo-4-chloro-3-pyridinyl)methyl acetate
SMILESCC(=O)OCc1c(Cl)ccnc1Br
InChIInChI=1S/C8H7BrClNO2/c1-5(12)13-4-6-7(10)2-3-11-8(6)9/h2-3H,4H2,1H3
InChIKeyOSVDEPNLWOTPFE-UHFFFAOYSA-N
XLogP2.56
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.51
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chloro-3-pyridinyl)methyl acetate?
The IUPAC name of (2-bromo-4-chloro-3-pyridinyl)methyl acetate (CID 131319489) is (2-bromo-4-chloro-3-pyridinyl)methyl acetate.
What is the SMILES notation for (2-bromo-4-chloro-3-pyridinyl)methyl acetate?
The canonical SMILES for (2-bromo-4-chloro-3-pyridinyl)methyl acetate is CC(=O)OCc1c(Cl)ccnc1Br.
What is the InChIKey of (2-bromo-4-chloro-3-pyridinyl)methyl acetate?
The InChIKey is OSVDEPNLWOTPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClNO2/c1-5(12)13-4-6-7(10)2-3-11-8(6)9/h2-3H,4H2,1H3.
What are the key properties of (2-bromo-4-chloro-3-pyridinyl)methyl acetate?
(2-bromo-4-chloro-3-pyridinyl)methyl acetate has a molecular weight of 264.51 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chloro-3-pyridinyl)methyl acetate is sourced from PubChem (CID 131319489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).