(1R)-1,4-dimethyl-2H-naphthalene-1-carbonyl chloride

C13H13ClO — CID 173497649

IUPAC(1R)-1,4-dimethyl-2H-naphthalene-1-carbonyl chloride
SMILESCC1=CC[C@@](C)(C(=O)Cl)c2ccccc21
InChIInChI=1S/C13H13ClO/c1-9-7-8-13(2,12(14)15)11-6-4-3-5-10(9)11/h3-7H,8H2,1-2H3/t13-/m1/s1
InChIKeyWMTSZZUNLJATLU-CYBMUJFWSA-N
MW220.70 g/mol
LogP3.52
Rot. Bonds1

About (1R)-1,4-dimethyl-2H-naphthalene-1-carbonyl chloride

(1R)-1,4-dimethyl-2H-naphthalene-1-carbonyl chloride (PubChem CID 173497649) has the molecular formula C13H13ClO and a molecular weight of 220.70 g/mol. Its IUPAC name is (1R)-1,4-dimethyl-2H-naphthalene-1-carbonyl chloride.

Molecular Properties

Compound Name(1R)-1,4-dimethyl-2H-naphthalene-1-carbonyl chloride
PubChem CID173497649
Molecular FormulaC13H13ClO
Molecular Weight220.70 g/mol
Exact Mass220.07
IUPAC Name(1R)-1,4-dimethyl-2H-naphthalene-1-carbonyl chloride
SMILESCC1=CC[C@@](C)(C(=O)Cl)c2ccccc21
InChIInChI=1S/C13H13ClO/c1-9-7-8-13(2,12(14)15)11-6-4-3-5-10(9)11/h3-7H,8H2,1-2H3/t13-/m1/s1
InChIKeyWMTSZZUNLJATLU-CYBMUJFWSA-N
XLogP3.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1,4-dimethyl-2H-naphthalene-1-carbonyl chloride?
The IUPAC name of (1R)-1,4-dimethyl-2H-naphthalene-1-carbonyl chloride (CID 173497649) is (1R)-1,4-dimethyl-2H-naphthalene-1-carbonyl chloride.
What is the SMILES notation for (1R)-1,4-dimethyl-2H-naphthalene-1-carbonyl chloride?
The canonical SMILES for (1R)-1,4-dimethyl-2H-naphthalene-1-carbonyl chloride is CC1=CC[C@@](C)(C(=O)Cl)c2ccccc21.
What is the InChIKey of (1R)-1,4-dimethyl-2H-naphthalene-1-carbonyl chloride?
The InChIKey is WMTSZZUNLJATLU-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H13ClO/c1-9-7-8-13(2,12(14)15)11-6-4-3-5-10(9)11/h3-7H,8H2,1-2H3/t13-/m1/s1.
What are the key properties of (1R)-1,4-dimethyl-2H-naphthalene-1-carbonyl chloride?
(1R)-1,4-dimethyl-2H-naphthalene-1-carbonyl chloride has a molecular weight of 220.70 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1,4-dimethyl-2H-naphthalene-1-carbonyl chloride is sourced from PubChem (CID 173497649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).