dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate

C11H11ClO4 — CID 45108192

IUPACdimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(CCl)cc(C(=O)OC)c1
InChIInChI=1S/C11H11ClO4/c1-15-10(13)8-3-7(6-12)4-9(5-8)11(14)16-2/h3-5H,6H2,1-2H3
InChIKeyIYYKJOHNIKKVAI-UHFFFAOYSA-N
MW242.66 g/mol
LogP2.00
Rot. Bonds3

About dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate

dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate (PubChem CID 45108192) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
PubChem CID45108192
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Namedimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(CCl)cc(C(=O)OC)c1
InChIInChI=1S/C11H11ClO4/c1-15-10(13)8-3-7(6-12)4-9(5-8)11(14)16-2/h3-5H,6H2,1-2H3
InChIKeyIYYKJOHNIKKVAI-UHFFFAOYSA-N
XLogP2.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-bromo-2-oxopropyl)-5-(chloromethyl)benzoate
CID 134649146
[3,5-bis(methoxycarbonyl)phenyl]methyl-trifluoroboranuide
CID 171374200
ethanol;methyl 4-(chloromethyl)benzoate
CID 175390968
methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
CID 118119638
dimethyl 5-decylbenzene-1,3-dicarboxylate
CID 90349980
ethane;methyl 3-amino-5-(hydroxymethyl)benzoate
CID 145485073
methyl 3-bromo-5-(3-chloropropyl)benzoate
CID 134648499
methyl 3-carbonochloridoyl-5-hydroxybenzoate
CID 45081214
methyl 5-(chloromethyl)-2-fluoro-3-methylbenzoate
CID 171020674
methyl 3-[[3-(chloromethyl)benzoyl]amino]benzoate
CID 43346811
methyl 2-chloro-4-(chloromethyl)-6-cyanobenzoate
CID 131265774
dimethyl 5-[[4-[1-[[3,5-bis(methoxycarbonyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzene-1,3-dicarboxylate
CID 71507656

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate (CID 45108192) is dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate is COC(=O)c1cc(CCl)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate?
The InChIKey is IYYKJOHNIKKVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c1-15-10(13)8-3-7(6-12)4-9(5-8)11(14)16-2/h3-5H,6H2,1-2H3.
What are the key properties of dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate?
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate has a molecular weight of 242.66 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 45108192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).