1,3-dimethylnaphthalene-2-carbonyl chloride

C13H11ClO — CID 54124479

IUPAC1,3-dimethylnaphthalene-2-carbonyl chloride
SMILESCc1cc2ccccc2c(C)c1C(=O)Cl
InChIInChI=1S/C13H11ClO/c1-8-7-10-5-3-4-6-11(10)9(2)12(8)13(14)15/h3-7H,1-2H3
InChIKeyNPZOWEMFODNKOW-UHFFFAOYSA-N
MW218.68 g/mol
LogP3.84
Rot. Bonds1

About 1,3-dimethylnaphthalene-2-carbonyl chloride

1,3-dimethylnaphthalene-2-carbonyl chloride (PubChem CID 54124479) has the molecular formula C13H11ClO and a molecular weight of 218.68 g/mol. Its IUPAC name is 1,3-dimethylnaphthalene-2-carbonyl chloride.

Molecular Properties

Compound Name1,3-dimethylnaphthalene-2-carbonyl chloride
PubChem CID54124479
Molecular FormulaC13H11ClO
Molecular Weight218.68 g/mol
Exact Mass218.05
IUPAC Name1,3-dimethylnaphthalene-2-carbonyl chloride
SMILESCc1cc2ccccc2c(C)c1C(=O)Cl
InChIInChI=1S/C13H11ClO/c1-8-7-10-5-3-4-6-11(10)9(2)12(8)13(14)15/h3-7H,1-2H3
InChIKeyNPZOWEMFODNKOW-UHFFFAOYSA-N
XLogP3.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.68
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,3-dimethylnaphthalene-2-carbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dimethylnaphthalen-1-yl)ethanone
CID 19884371
1-amino-3-methylnaphthalene-2-carboxylic acid
CID 45089580
1,3-dimethoxynaphthalene-2-carbonyl chloride
CID 21275659
2-bromonaphthalene-1-carbonyl chloride;ethane
CID 144648611
2,3,6-trimethylbenzoyl chloride
CID 20662008
9,10-dimethylanthracene;bis(9-methylanthracene)
CID 159714317
9-methylanthracene;naphthalene
CID 142881908
3,4-dimethylnaphthalene-2-carboxylic acid
CID 163849681
2,3-dimethylquinoline-4-carbonyl chloride
CID 59105963
1-(1-amino-3-methylnaphthalen-2-yl)prop-2-en-1-one
CID 141293955
ethane;3-methoxy-2,4,6-trimethylbenzoyl chloride
CID 142212936
ethane;9-methylanthracene;naphthalene
CID 161226057

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylnaphthalene-2-carbonyl chloride?
The IUPAC name of 1,3-dimethylnaphthalene-2-carbonyl chloride (CID 54124479) is 1,3-dimethylnaphthalene-2-carbonyl chloride.
What is the SMILES notation for 1,3-dimethylnaphthalene-2-carbonyl chloride?
The canonical SMILES for 1,3-dimethylnaphthalene-2-carbonyl chloride is Cc1cc2ccccc2c(C)c1C(=O)Cl.
What is the InChIKey of 1,3-dimethylnaphthalene-2-carbonyl chloride?
The InChIKey is NPZOWEMFODNKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO/c1-8-7-10-5-3-4-6-11(10)9(2)12(8)13(14)15/h3-7H,1-2H3.
What are the key properties of 1,3-dimethylnaphthalene-2-carbonyl chloride?
1,3-dimethylnaphthalene-2-carbonyl chloride has a molecular weight of 218.68 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylnaphthalene-2-carbonyl chloride is sourced from PubChem (CID 54124479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).