[3-(bromomethyl)azetidin-1-yl]-(5-methylfuran-2-yl)methanone

C10H12BrNO2 — CID 130531455

IUPAC[3-(bromomethyl)azetidin-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2CC(CBr)C2)o1
InChIInChI=1S/C10H12BrNO2/c1-7-2-3-9(14-7)10(13)12-5-8(4-11)6-12/h2-3,8H,4-6H2,1H3
InChIKeyRSKQNRPBLIJXAA-UHFFFAOYSA-N
MW258.11 g/mol
LogP2.05
Rot. Bonds2

About [3-(bromomethyl)azetidin-1-yl]-(5-methylfuran-2-yl)methanone

[3-(bromomethyl)azetidin-1-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 130531455) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is [3-(bromomethyl)azetidin-1-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)azetidin-1-yl]-(5-methylfuran-2-yl)methanone
PubChem CID130531455
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Name[3-(bromomethyl)azetidin-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2CC(CBr)C2)o1
InChIInChI=1S/C10H12BrNO2/c1-7-2-3-9(14-7)10(13)12-5-8(4-11)6-12/h2-3,8H,4-6H2,1H3
InChIKeyRSKQNRPBLIJXAA-UHFFFAOYSA-N
XLogP2.05
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)azetidin-1-yl]-(5-methylfuran-2-yl)methanone?
The IUPAC name of [3-(bromomethyl)azetidin-1-yl]-(5-methylfuran-2-yl)methanone (CID 130531455) is [3-(bromomethyl)azetidin-1-yl]-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for [3-(bromomethyl)azetidin-1-yl]-(5-methylfuran-2-yl)methanone?
The canonical SMILES for [3-(bromomethyl)azetidin-1-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)N2CC(CBr)C2)o1.
What is the InChIKey of [3-(bromomethyl)azetidin-1-yl]-(5-methylfuran-2-yl)methanone?
The InChIKey is RSKQNRPBLIJXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-7-2-3-9(14-7)10(13)12-5-8(4-11)6-12/h2-3,8H,4-6H2,1H3.
What are the key properties of [3-(bromomethyl)azetidin-1-yl]-(5-methylfuran-2-yl)methanone?
[3-(bromomethyl)azetidin-1-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 258.11 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)azetidin-1-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 130531455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).