(1-carbonochloridoylcyclopentyl) benzoate

C13H13ClO3 — CID 125471954

IUPAC(1-carbonochloridoylcyclopentyl) benzoate
SMILESO=C(OC1(C(=O)Cl)CCCC1)c1ccccc1
InChIInChI=1S/C13H13ClO3/c14-12(16)13(8-4-5-9-13)17-11(15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeyITCDANUAIFAUQJ-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.92
Rot. Bonds3

About (1-carbonochloridoylcyclopentyl) benzoate

(1-carbonochloridoylcyclopentyl) benzoate (PubChem CID 125471954) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is (1-carbonochloridoylcyclopentyl) benzoate.

Molecular Properties

Compound Name(1-carbonochloridoylcyclopentyl) benzoate
PubChem CID125471954
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Name(1-carbonochloridoylcyclopentyl) benzoate
SMILESO=C(OC1(C(=O)Cl)CCCC1)c1ccccc1
InChIInChI=1S/C13H13ClO3/c14-12(16)13(8-4-5-9-13)17-11(15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeyITCDANUAIFAUQJ-UHFFFAOYSA-N
XLogP2.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzoyloxycyclopropane-1-carboxylic acid
CID 170565634
bis(1-carbamoylcyclohexyl) benzene-1,4-dicarboxylate
CID 174547765
(1-methylcyclopropyl) benzoate
CID 14416714
(1-cyclohexylcyclohexyl) benzoate
CID 54286012
(3-benzoyl-1-methylpiperidin-3-yl) benzoate;hydrochloride
CID 138399166
[(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate
CID 7107271
(1,2-dimethylcyclohexyl) benzoate
CID 67593313
1-adamantyl benzoate
CID 2753105
(1-benzoylperoxycarbonylcyclohexyl) propanoate
CID 151704355
(4-benzoyloxydithiolan-4-yl) benzoate
CID 10291296
(1-phenacylcyclopropyl) benzoate
CID 10660387
1-(1-methylcyclopentyl)ethenyl benzoate
CID 140564913

Frequently Asked Questions

What is the IUPAC name of (1-carbonochloridoylcyclopentyl) benzoate?
The IUPAC name of (1-carbonochloridoylcyclopentyl) benzoate (CID 125471954) is (1-carbonochloridoylcyclopentyl) benzoate.
What is the SMILES notation for (1-carbonochloridoylcyclopentyl) benzoate?
The canonical SMILES for (1-carbonochloridoylcyclopentyl) benzoate is O=C(OC1(C(=O)Cl)CCCC1)c1ccccc1.
What is the InChIKey of (1-carbonochloridoylcyclopentyl) benzoate?
The InChIKey is ITCDANUAIFAUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3/c14-12(16)13(8-4-5-9-13)17-11(15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2.
What are the key properties of (1-carbonochloridoylcyclopentyl) benzoate?
(1-carbonochloridoylcyclopentyl) benzoate has a molecular weight of 252.70 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbonochloridoylcyclopentyl) benzoate is sourced from PubChem (CID 125471954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).