3-chloro-1-(5-methylfuran-2-yl)propan-1-one

C8H9ClO2 — CID 116917885

IUPAC3-chloro-1-(5-methylfuran-2-yl)propan-1-one
SMILESCc1ccc(C(=O)CCCl)o1
InChIInChI=1S/C8H9ClO2/c1-6-2-3-8(11-6)7(10)4-5-9/h2-3H,4-5H2,1H3
InChIKeySBMFNNZJCVIHFA-UHFFFAOYSA-N
MW172.61 g/mol
LogP2.40
Rot. Bonds3

About 3-chloro-1-(5-methylfuran-2-yl)propan-1-one

3-chloro-1-(5-methylfuran-2-yl)propan-1-one (PubChem CID 116917885) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is 3-chloro-1-(5-methylfuran-2-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(5-methylfuran-2-yl)propan-1-one
PubChem CID116917885
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Name3-chloro-1-(5-methylfuran-2-yl)propan-1-one
SMILESCc1ccc(C(=O)CCCl)o1
InChIInChI=1S/C8H9ClO2/c1-6-2-3-8(11-6)7(10)4-5-9/h2-3H,4-5H2,1H3
InChIKeySBMFNNZJCVIHFA-UHFFFAOYSA-N
XLogP2.40
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 52.40
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-chloro-1-(5-methylfuran-2-yl)propan-1-one?
The IUPAC name of 3-chloro-1-(5-methylfuran-2-yl)propan-1-one (CID 116917885) is 3-chloro-1-(5-methylfuran-2-yl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(5-methylfuran-2-yl)propan-1-one?
The canonical SMILES for 3-chloro-1-(5-methylfuran-2-yl)propan-1-one is Cc1ccc(C(=O)CCCl)o1.
What is the InChIKey of 3-chloro-1-(5-methylfuran-2-yl)propan-1-one?
The InChIKey is SBMFNNZJCVIHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2/c1-6-2-3-8(11-6)7(10)4-5-9/h2-3H,4-5H2,1H3.
What are the key properties of 3-chloro-1-(5-methylfuran-2-yl)propan-1-one?
3-chloro-1-(5-methylfuran-2-yl)propan-1-one has a molecular weight of 172.61 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(5-methylfuran-2-yl)propan-1-one is sourced from PubChem (CID 116917885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).