2-chloro-1-(2-methylnaphthalen-1-yl)butan-1-one

C15H15ClO — CID 146007450

IUPAC2-chloro-1-(2-methylnaphthalen-1-yl)butan-1-one
SMILESCCC(Cl)C(=O)c1c(C)ccc2ccccc12
InChIInChI=1S/C15H15ClO/c1-3-13(16)15(17)14-10(2)8-9-11-6-4-5-7-12(11)14/h4-9,13H,3H2,1-2H3
InChIKeyUPWVUROLBWJABU-UHFFFAOYSA-N
MW246.74 g/mol
LogP4.35
Rot. Bonds3

About 2-chloro-1-(2-methylnaphthalen-1-yl)butan-1-one

2-chloro-1-(2-methylnaphthalen-1-yl)butan-1-one (PubChem CID 146007450) has the molecular formula C15H15ClO and a molecular weight of 246.74 g/mol. Its IUPAC name is 2-chloro-1-(2-methylnaphthalen-1-yl)butan-1-one.

Molecular Properties

Compound Name2-chloro-1-(2-methylnaphthalen-1-yl)butan-1-one
PubChem CID146007450
Molecular FormulaC15H15ClO
Molecular Weight246.74 g/mol
Exact Mass246.08
IUPAC Name2-chloro-1-(2-methylnaphthalen-1-yl)butan-1-one
SMILESCCC(Cl)C(=O)c1c(C)ccc2ccccc12
InChIInChI=1S/C15H15ClO/c1-3-13(16)15(17)14-10(2)8-9-11-6-4-5-7-12(11)14/h4-9,13H,3H2,1-2H3
InChIKeyUPWVUROLBWJABU-UHFFFAOYSA-N
XLogP4.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-chloro-1-(2-methylnaphthalen-1-yl)butan-1-one?
The IUPAC name of 2-chloro-1-(2-methylnaphthalen-1-yl)butan-1-one (CID 146007450) is 2-chloro-1-(2-methylnaphthalen-1-yl)butan-1-one.
What is the SMILES notation for 2-chloro-1-(2-methylnaphthalen-1-yl)butan-1-one?
The canonical SMILES for 2-chloro-1-(2-methylnaphthalen-1-yl)butan-1-one is CCC(Cl)C(=O)c1c(C)ccc2ccccc12.
What is the InChIKey of 2-chloro-1-(2-methylnaphthalen-1-yl)butan-1-one?
The InChIKey is UPWVUROLBWJABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO/c1-3-13(16)15(17)14-10(2)8-9-11-6-4-5-7-12(11)14/h4-9,13H,3H2,1-2H3.
What are the key properties of 2-chloro-1-(2-methylnaphthalen-1-yl)butan-1-one?
2-chloro-1-(2-methylnaphthalen-1-yl)butan-1-one has a molecular weight of 246.74 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-methylnaphthalen-1-yl)butan-1-one is sourced from PubChem (CID 146007450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).