3-chloro-6-methyl-2-propylnaphthalene-1,4-dione

C14H13ClO2 — CID 19872865

IUPAC3-chloro-6-methyl-2-propylnaphthalene-1,4-dione
SMILESCCCC1=C(Cl)C(=O)c2cc(C)ccc2C1=O
InChIInChI=1S/C14H13ClO2/c1-3-4-10-12(15)14(17)11-7-8(2)5-6-9(11)13(10)16/h5-7H,3-4H2,1-2H3
InChIKeyYIRHOZPGFSZOCT-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.67
Rot. Bonds2

About 3-chloro-6-methyl-2-propylnaphthalene-1,4-dione

3-chloro-6-methyl-2-propylnaphthalene-1,4-dione (PubChem CID 19872865) has the molecular formula C14H13ClO2 and a molecular weight of 248.71 g/mol. Its IUPAC name is 3-chloro-6-methyl-2-propylnaphthalene-1,4-dione.

Molecular Properties

Compound Name3-chloro-6-methyl-2-propylnaphthalene-1,4-dione
PubChem CID19872865
Molecular FormulaC14H13ClO2
Molecular Weight248.71 g/mol
Exact Mass248.06
IUPAC Name3-chloro-6-methyl-2-propylnaphthalene-1,4-dione
SMILESCCCC1=C(Cl)C(=O)c2cc(C)ccc2C1=O
InChIInChI=1S/C14H13ClO2/c1-3-4-10-12(15)14(17)11-7-8(2)5-6-9(11)13(10)16/h5-7H,3-4H2,1-2H3
InChIKeyYIRHOZPGFSZOCT-UHFFFAOYSA-N
XLogP3.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methyl-2-propylnaphthalene-1,4-dione?
The IUPAC name of 3-chloro-6-methyl-2-propylnaphthalene-1,4-dione (CID 19872865) is 3-chloro-6-methyl-2-propylnaphthalene-1,4-dione.
What is the SMILES notation for 3-chloro-6-methyl-2-propylnaphthalene-1,4-dione?
The canonical SMILES for 3-chloro-6-methyl-2-propylnaphthalene-1,4-dione is CCCC1=C(Cl)C(=O)c2cc(C)ccc2C1=O.
What is the InChIKey of 3-chloro-6-methyl-2-propylnaphthalene-1,4-dione?
The InChIKey is YIRHOZPGFSZOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO2/c1-3-4-10-12(15)14(17)11-7-8(2)5-6-9(11)13(10)16/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-chloro-6-methyl-2-propylnaphthalene-1,4-dione?
3-chloro-6-methyl-2-propylnaphthalene-1,4-dione has a molecular weight of 248.71 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methyl-2-propylnaphthalene-1,4-dione is sourced from PubChem (CID 19872865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).