(6-bromo-2-pyridinyl)methyl 3-methylfuran-2-carboxylate

C12H10BrNO3 — CID 100768882

IUPAC(6-bromo-2-pyridinyl)methyl 3-methylfuran-2-carboxylate
SMILESCc1ccoc1C(=O)OCc1cccc(Br)n1
InChIInChI=1S/C12H10BrNO3/c1-8-5-6-16-11(8)12(15)17-7-9-3-2-4-10(13)14-9/h2-6H,7H2,1H3
InChIKeyRSXFCWQLHLRNPI-UHFFFAOYSA-N
MW296.12 g/mol
LogP3.10
Rot. Bonds3

About (6-bromo-2-pyridinyl)methyl 3-methylfuran-2-carboxylate

(6-bromo-2-pyridinyl)methyl 3-methylfuran-2-carboxylate (PubChem CID 100768882) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is (6-bromo-2-pyridinyl)methyl 3-methylfuran-2-carboxylate.

Molecular Properties

Compound Name(6-bromo-2-pyridinyl)methyl 3-methylfuran-2-carboxylate
PubChem CID100768882
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Name(6-bromo-2-pyridinyl)methyl 3-methylfuran-2-carboxylate
SMILESCc1ccoc1C(=O)OCc1cccc(Br)n1
InChIInChI=1S/C12H10BrNO3/c1-8-5-6-16-11(8)12(15)17-7-9-3-2-4-10(13)14-9/h2-6H,7H2,1H3
InChIKeyRSXFCWQLHLRNPI-UHFFFAOYSA-N
XLogP3.10
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (6-bromo-2-pyridinyl)methyl 3-methylfuran-2-carboxylate?
The IUPAC name of (6-bromo-2-pyridinyl)methyl 3-methylfuran-2-carboxylate (CID 100768882) is (6-bromo-2-pyridinyl)methyl 3-methylfuran-2-carboxylate.
What is the SMILES notation for (6-bromo-2-pyridinyl)methyl 3-methylfuran-2-carboxylate?
The canonical SMILES for (6-bromo-2-pyridinyl)methyl 3-methylfuran-2-carboxylate is Cc1ccoc1C(=O)OCc1cccc(Br)n1.
What is the InChIKey of (6-bromo-2-pyridinyl)methyl 3-methylfuran-2-carboxylate?
The InChIKey is RSXFCWQLHLRNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-8-5-6-16-11(8)12(15)17-7-9-3-2-4-10(13)14-9/h2-6H,7H2,1H3.
What are the key properties of (6-bromo-2-pyridinyl)methyl 3-methylfuran-2-carboxylate?
(6-bromo-2-pyridinyl)methyl 3-methylfuran-2-carboxylate has a molecular weight of 296.12 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-pyridinyl)methyl 3-methylfuran-2-carboxylate is sourced from PubChem (CID 100768882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).